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

• ChemBase编号: 540230
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(nc2c(C(NC(=O)C3(O)CCCC3)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: O=C(C1(O)CCCC1)NC1CC(C)(C)Cc2c1cnc(n2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H32N4O2/c1-23(2)13-19(26-21(29)24(30)11-7-8-12-24)18-15-25-22(27-20(18)14-23)28(3)16-17-9-5-4-6-10-17/h4-6,9-10,15,19,30H,7-8,11-14,16H2,1-3H3,(H,26,29)
• InChIKey: HOYPQWJXBXPDOL-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}-1-hydroxycyclopentane-1-carboxamide
• IUPAC传统名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl}-1-hydroxycyclopentane-1-carboxamide
• 别名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-1-hydroxycyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.64184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7158978
• LogD (pH = 7.4): 3.720962
• Log P: 3.7210295
• 摩尔折射率: 118.5636 cm^3
• 极化性: 45.339 Å^3
• 极化表面积: 78.35 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: 4.46
• LOG S: -5.99
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5