N-[(3R,4R)-3-hydroxy-1-(trimethylpyrimidin-4-yl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 481345
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C18H23N5O2/c1-11-12(2)20-13(3)21-17(11)23-9-7-14(16(24)10-23)22-18(25)15-6-4-5-8-19-15/h4-6,8,14,16,24H,7,9-10H2,1-3H3,(H,22,25)/t14-,16-/m1/s1
• InChIKey: DAVORIFBRBHVIN-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(trimethylpyrimidin-4-yl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(trimethylpyrimidin-4-yl)piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(2,5,6-trimethylpyrimidin-4-yl)piperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.065927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.118966594
• LogD (pH = 7.4): 1.2851176
• Log P: 1.3743755
• 摩尔折射率: 95.7858 cm^3
• 极化性: 35.626293 Å^3
• 极化表面积: 91.24 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: 0.0
• LOG S: -3.0
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3