1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 479735
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3ncccc3)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N1CCC(CC1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C20H26N6O2/c1-14-17(13-23-20(24-14)25(2)3)19(28)26-10-7-15(8-11-26)18(27)22-12-16-6-4-5-9-21-16/h4-6,9,13,15H,7-8,10-12H2,1-3H3,(H,22,27)
• InChIKey: OFTPRDPCNNOGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-N-(2-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.673898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3250918
• LogD (pH = 7.4): 0.34380093
• Log P: 0.3440446
• 摩尔折射率: 107.5945 cm^3
• 极化性: 40.05106 Å^3
• 极化表面积: 91.32 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: 1
• Log P: -0.19
• LOG S: -1.84
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5