N-[(3R,4R)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 546584
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c(nc(cc1N1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H26N6O2/c1-4-13-11-17(23-19(21-13)24(2)3)25-10-8-14(16(26)12-25)22-18(27)15-7-5-6-9-20-15/h5-7,9,11,14,16,26H,4,8,10,12H2,1-3H3,(H,22,27)/t14-,16-/m1/s1
• InChIKey: RKZRLYJIQGWDOL-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.065936
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.049465366
• LogD (pH = 7.4): 1.3704938
• Log P: 1.7330548
• 摩尔折射率: 105.1217 cm^3
• 极化性: 38.76226 Å^3
• 极化表面积: 94.48 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: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.92
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5