2-{4-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 860298
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H27N7O/c1-14-24-17(15-4-7-22-8-5-15)13-18(25-14)26-9-11-27(12-10-26)20-16(19(21)28)3-2-6-23-20/h2-3,6,13,15,22H,4-5,7-12H2,1H3,(H2,21,28)
• InChIKey: SANNLQDZPYIXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-[4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.7429695
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.987183
• LogD (pH = 7.4): -0.9053032
• Log P: 1.5943462
• 摩尔折射率: 110.8955 cm^3
• 极化性: 40.68552 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.38
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4