N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 501485
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c2c(c(nc1CNC(=O)c1cnc(nc1)c1cnccc1)C)CCCC2
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H20N6O/c1-13-16-6-2-3-7-17(16)26-18(25-13)12-24-20(27)15-10-22-19(23-11-15)14-5-4-8-21-9-14/h4-5,8-11H,2-3,6-7,12H2,1H3,(H,24,27)
• InChIKey: PWVWTGALNONRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.840677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9398288
• LogD (pH = 7.4): 1.9481761
• Log P: 1.9482852
• 摩尔折射率: 112.3891 cm^3
• 极化性: 38.649414 Å^3
• 极化表面积: 93.55 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: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.21
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 4