N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 792488
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C19H24N6O2/c1-13-16(11-23-18(24-13)14-4-2-6-21-10-14)19(27)22-7-9-25-8-3-5-15(12-25)17(20)26/h2,4,6,10-11,15H,3,5,7-9,12H2,1H3,(H2,20,26)(H,22,27)
• InChIKey: CXHDNFKCWOUQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.469907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7321503
• LogD (pH = 7.4): -0.9442557
• Log P: -0.20882182
• 摩尔折射率: 112.6123 cm^3
• 极化性: 39.269405 Å^3
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.6
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 6