N-cyclopropyl-1-{1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 557160
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)Cc1cnc([nH]c1=O)C)NC1CC1
• InChI: InChI=1S/C21H31N5O3/c1-14-22-12-16(21(29)23-14)11-19(27)25-9-6-18(7-10-25)26-8-2-3-15(13-26)20(28)24-17-4-5-17/h12,15,17-18H,2-11,13H2,1H3,(H,24,28)(H,22,23,29)
• InChIKey: HNMCHOFZNUKTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.030888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5732985
• LogD (pH = 7.4): -3.2309268
• Log P: -1.9387325
• 摩尔折射率: 109.1979 cm^3
• 极化性: 42.16504 Å^3
• 极化表面积: 94.11 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: -0.46
• LOG S: -3.04
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5