N-[(3R,4S)-4-cyclopropyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase ID: 453270
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(ncc(CN2C[C@@H]([C@@H](NC(=O)CCO)C2)C2CC2)cn1)N1CCCC1
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H29N5O2/c25-8-5-18(26)22-17-13-23(12-16(17)15-3-4-15)11-14-9-20-19(21-10-14)24-6-1-2-7-24/h9-10,15-17,25H,1-8,11-13H2,(H,22,26)/t16-,17+/m1/s1
• InChIKey: XNNLDNZWZAVIPM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]-3-hydroxypropanamide
• Synonyms: N-((3R*,4S*)-4-cyclopropyl-1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-3-pyrrolidinyl)-3-hydroxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.930526
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8964719
• LogD (pH = 7.4): -0.18089058
• Log P: 0.32077435
• Molar Refractivity: 101.3062 cm^3
• Polarizability: 38.48215 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.16
• LOG S: -2.99
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 7