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

• ChemBase编号: 523899
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C20H19N5O/c1-13-5-2-9-18(23-13)20(26)25-17-8-3-7-16-15(17)12-22-19(24-16)14-6-4-10-21-11-14/h2,4-6,9-12,17H,3,7-8H2,1H3,(H,25,26)
• InChIKey: POVPZUZUYNVTHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1113796
• LogD (pH = 7.4): 2.120085
• Log P: 2.1201973
• 摩尔折射率: 108.3848 cm^3
• 极化性: 37.773785 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: 2.16
• LOG S: -5.04
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 3