N-cyclopropyl-1-[1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 783498
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C)NC1CC1
• InChI: InChI=1S/C20H29N5O3/c1-13-21-11-17(19(27)22-13)20(28)24-9-6-16(7-10-24)25-8-2-3-14(12-25)18(26)23-15-4-5-15/h11,14-16H,2-10,12H2,1H3,(H,23,26)(H,21,22,27)
• InChIKey: BEVWSFHWOIDNED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.885541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5077004
• LogD (pH = 7.4): -3.1733496
• Log P: -1.9521146
• 摩尔折射率: 104.6487 cm^3
• 极化性: 40.330425 Å^3
• 极化表面积: 94.11 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: -1.43
• LOG S: -2.11
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4