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

• ChemBase编号: 523886
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(nc2c(C(NC(=O)C3(CC3)N)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: O=C(C1(N)CC1)NC1CC(C)(C)Cc2c1cnc(n2)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H29N5O/c1-21(2)11-17(25-19(28)22(23)9-10-22)16-13-24-20(26-18(16)12-21)27(3)14-15-7-5-4-6-8-15/h4-8,13,17H,9-12,14,23H2,1-3H3,(H,25,28)
• InChIKey: SLNDVLLWINXMNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.481609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1351932
• LogD (pH = 7.4): 1.7988168
• Log P: 2.7250104
• 摩尔折射率: 111.0191 cm^3
• 极化性: 42.56391 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: 3.39
• LOG S: -4.86
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5