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

• ChemBase编号: 599387
• 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)CN(C)C)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: CN(CC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C22H31N5O/c1-22(2)11-18(24-20(28)15-26(3)4)17-13-23-21(25-19(17)12-22)27(5)14-16-9-7-6-8-10-16/h6-10,13,18H,11-12,14-15H2,1-5H3,(H,24,28)
• InChIKey: MYXCJQZYVYHFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-2-(dimethylamino)acetamide
• IUPAC传统名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl}-2-(dimethylamino)acetamide
• 别名: N~1~-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 13.793657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84955823
• LogD (pH = 7.4): 2.4923208
• Log P: 2.8469272
• 摩尔折射率: 113.8374 cm^3
• 极化性: 43.294617 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.21
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5