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

• ChemBase编号: 791117
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: C(=O)(c1cnc(nc1)c1ncccc1)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C15H17N5O2/c21-13-9-16-6-4-11(13)20-15(22)10-7-18-14(19-8-10)12-3-1-2-5-17-12/h1-3,5,7-8,11,13,16,21H,4,6,9H2,(H,20,22)/t11-,13-/m1/s1
• InChIKey: ZRMZKJFGSWOYNI-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.031235
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.772348
• LogD (pH = 7.4): -2.5073216
• Log P: -0.51341486
• 摩尔折射率: 90.8331 cm^3
• 极化性: 31.400732 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: -1.02
• LOG S: -1.82
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 3