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

• ChemBase编号: 829694
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: C(=O)(c1c(nccc1)C)NC1c2c(nc(nc2)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1C)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C20H19N5O/c1-13-15(6-4-10-22-13)20(26)25-18-8-2-7-17-16(18)12-23-19(24-17)14-5-3-9-21-11-14/h3-6,9-12,18H,2,7-8H2,1H3,(H,25,26)
• InChIKey: FMGQPLINQAHBKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]pyridine-3-carboxamide
• 别名: 2-methyl-N-[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.229863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6786468
• LogD (pH = 7.4): 1.7323644
• Log P: 1.7330842
• 摩尔折射率: 108.7568 cm^3
• 极化性: 37.769375 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.75
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 3