2-amino-N-butyl-4-phenyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 524965
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)N(Cc2cnccc2)CCCC)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1c1ccccc1)N)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-2-3-12-26(15-16-8-7-11-23-13-16)20(27)18-14-24-21(22)25-19(18)17-9-5-4-6-10-17/h4-11,13-14H,2-3,12,15H2,1H3,(H2,22,24,25)
• InChIKey: VBHDPHCGWMHOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-butyl-4-phenyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-butyl-4-phenyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-amino-N-butyl-4-phenyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.802918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.987873
• LogD (pH = 7.4): 3.0603385
• Log P: 3.0613635
• 摩尔折射率: 107.334 cm^3
• 极化性: 41.382206 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.26
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 7