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

• ChemBase编号: 635516
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1c(c(C(=O)N[C@H]2CNCCC2)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)N[C@@H]1CCCNC1
• InChI: InChI=1S/C15H17N5O2/c21-14(19-11-4-2-6-17-8-11)12-9-18-13(20-15(12)22)10-3-1-5-16-7-10/h1,3,5,7,9,11,17H,2,4,6,8H2,(H,19,21)(H,18,20,22)/t11-/m1/s1
• InChIKey: GRSNHHYPHUJSDS-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.775344
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0859904
• LogD (pH = 7.4): -0.8948291
• Log P: 1.0150299
• 摩尔折射率: 92.1816 cm^3
• 极化性: 31.383339 Å^3
• 极化表面积: 100.03 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: 6
• 质子供体: 3
• Log P: 0.47
• LOG S: -1.78
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 3