2-amino-N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-2-methylpropanamide

• ChemBase编号: 379800
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nc2c(C(NC(=O)C(N)(C)C)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: O=C(C(N)(C)C)NC1CC(C)(C)Cc2c1cnc(n2)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H31N5O/c1-21(2)11-17(25-19(28)22(3,4)23)16-13-24-20(26-18(16)12-21)27(5)14-15-9-7-6-8-10-15/h6-10,13,17H,11-12,14,23H2,1-5H3,(H,25,28)
• InChIKey: UODZZNJOVITTJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-2-methylpropanamide
• IUPAC传统名: 2-amino-N-{2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl}-2-methylpropanamide
• 别名: 2-amino-N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.585179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24428001
• LogD (pH = 7.4): 1.7735846
• Log P: 3.0328288
• 摩尔折射率: 112.9753 cm^3
• 极化性: 43.294617 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.24
• LOG S: -5.6
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5