N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 776359
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C[C@H](NC(=O)c2cnc(nc2)c2cnccc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1)c1cccnc1)C(C)C
• InChI: InChI=1S/C18H23N5O2/c1-12(2)23-10-15(16(11-23)25-3)22-18(24)14-8-20-17(21-9-14)13-5-4-6-19-7-13/h4-9,12,15-16H,10-11H2,1-3H3,(H,22,24)/t15-,16-/m0/s1
• InChIKey: BGPDKPSQTAOASZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.152923
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5947602
• LogD (pH = 7.4): 0.16709046
• Log P: 0.7675301
• 摩尔折射率: 105.553 cm^3
• 极化性: 36.98221 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.23
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5