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

• ChemBase编号: 360122
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c2c(c(nc1CNC(=O)Cc1ncccc1)C)CCCC2
• Canonical SMILES: O=C(Cc1ccccn1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H20N4O/c1-12-14-7-2-3-8-15(14)21-16(20-12)11-19-17(22)10-13-6-4-5-9-18-13/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,19,22)
• InChIKey: WQJJWJJHCDZGMR-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-2-yl)acetamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(pyridin-2-yl)acetamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.856978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9545307
• LogD (pH = 7.4): 1.9817172
• Log P: 1.982077
• 摩尔折射率: 83.9931 cm^3
• 极化性: 32.208954 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.05
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4