N-[(3R,4S)-4-cyclopropyl-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase ID: 560110
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: n1c(N2C[C@@H]([C@H](C2)NC(=O)COC)C2CC2)c(c(nc1N(C)C)C)C
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-11-12(2)19-18(22(3)4)21-17(11)23-8-14(13-6-7-13)15(9-23)20-16(24)10-25-5/h13-15H,6-10H2,1-5H3,(H,20,24)/t14-,15+/m1/s1
• InChIKey: LNJPKKSYTGSARZ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]pyrrolidin-3-yl]-2-methoxyacetamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]-3-pyrrolidinyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.042657
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.074970275
• LogD (pH = 7.4): 1.4014857
• Log P: 1.7269868
• Molar Refractivity: 99.6491 cm^3
• Polarizability: 36.907043 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.04
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6