4-(3-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}propanamido)benzamide

• ChemBase编号: 336943
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c2c(c(nc1CNCCC(=O)Nc1ccc(C(=O)N)cc1)C)CCCC2
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCNCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H25N5O2/c1-13-16-4-2-3-5-17(16)25-18(23-13)12-22-11-10-19(26)24-15-8-6-14(7-9-15)20(21)27/h6-9,22H,2-5,10-12H2,1H3,(H2,21,27)(H,24,26)
• InChIKey: QFNYSJCKZYKTIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}propanamido)benzamide
• IUPAC传统名: 4-(3-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}propanamido)benzamide
• 别名: 4-[(3-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}propanoyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.513136
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.14862686
• LogD (pH = 7.4): 1.410663
• Log P: 1.5199571
• 摩尔折射率: 105.2706 cm^3
• 极化性: 39.305046 Å^3
• 极化表面积: 110.0 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: 5
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.93
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 7