1-amino-N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopropane-1-carboxamide

• ChemBase编号: 632151
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)C1(CC1)N)(C)C
• Canonical SMILES: O=C(C1(N)CC1)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H28N4O/c1-16(2,3)14-20-10-11-12(21-14)8-17(4,5)9-13(11)22-15(23)18(19)6-7-18/h10,13H,6-9,19H2,1-5H3,(H,22,23)
• InChIKey: VLCAWZVFFYCFHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)cyclopropane-1-carboxamide
• 别名: 1-amino-N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.610212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2098
• LogD (pH = 7.4): 1.5038792
• Log P: 2.4310312
• 摩尔折射率: 90.3587 cm^3
• 极化性: 35.43679 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.98
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3