2-cyclopropyl-6-oxo-N,N-bis(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 833580
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C20H19N5O2/c26-19-17(11-23-18(24-19)16-5-6-16)20(27)25(12-14-3-1-7-21-9-14)13-15-4-2-8-22-10-15/h1-4,7-11,16H,5-6,12-13H2,(H,23,24,26)
• InChIKey: DZAMKKFWKARMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-oxo-N,N-bis(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-oxo-N,N-bis(pyridin-3-ylmethyl)-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-6-oxo-N,N-bis(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 99.3502 cm^3
• 极化性: 37.98912 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.947061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36732545
• LogD (pH = 7.4): 0.49919754
• Log P: 0.5119662

Provided by Chembridge

• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -1.1