N-[(3R,4S)-4-cyclopropyl-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase ID: 453803
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@@H]([C@H](C1)NC(=O)CCOC)C1CC1
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C19H29N5O2/c1-20-18-13-4-3-5-15(13)22-19(23-18)24-10-14(12-6-7-12)16(11-24)21-17(25)8-9-26-2/h12,14,16H,3-11H2,1-2H3,(H,21,25)(H,20,22,23)/t14-,16+/m1/s1
• InChIKey: WODQIKDHEAHUGC-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methoxypropanamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-pyrrolidinyl}-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.342577
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.013238274
• LogD (pH = 7.4): 1.3284565
• Log P: 1.5655438
• Molar Refractivity: 102.9384 cm^3
• Polarizability: 38.021584 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -4.19
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7