N'1-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}cyclopropane-1,1-dicarboxamide

• ChemBase编号: 530136
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: C1(C(=O)NC2c3c(nc(nc3)N(Cc3ccccc3)C)CC(C2)(C)C)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NC1CC(C)(C)Cc2c1cnc(n2)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H29N5O2/c1-22(2)11-17(26-20(30)23(9-10-23)19(24)29)16-13-25-21(27-18(16)12-22)28(3)14-15-7-5-4-6-8-15/h4-8,13,17H,9-12,14H2,1-3H3,(H2,24,29)(H,26,30)
• InChIKey: DHPXRMUUWWXZCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.586905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6708572
• LogD (pH = 7.4): 2.6759238
• Log P: 2.6759892
• 摩尔折射率: 115.848 cm^3
• 极化性: 44.091755 Å^3
• 极化表面积: 101.21 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: 2
• Log P: 2.46
• LOG S: -4.55
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6