N-[(3R)-piperidin-3-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 473607
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N[C@H]1CNCCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N[C@@H]1CCCNC1
• InChI: InChI=1S/C15H17N5O/c21-15(20-13-2-1-5-17-10-13)12-8-18-14(19-9-12)11-3-6-16-7-4-11/h3-4,6-9,13,17H,1-2,5,10H2,(H,20,21)/t13-/m1/s1
• InChIKey: SDVCPGNCTHTYAD-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R)-piperidin-3-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R)-piperidin-3-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(3R)-piperidin-3-yl]-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.233743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0780268
• LogD (pH = 7.4): -1.8971448
• Log P: 0.2062503
• 摩尔折射率: 89.8872 cm^3
• 极化性: 30.760872 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.53
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 3