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

• ChemBase编号: 497860
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: C1(C(=O)NC2c3c(nc(nc3)c3ccccc3)CCC2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c19-18(9-10-18)17(23)22-15-8-4-7-14-13(15)11-20-16(21-14)12-5-2-1-3-6-12/h1-3,5-6,11,15H,4,7-10,19H2,(H,22,23)
• InChIKey: ZFVUSETYAXBBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopropane-1-carboxamide
• 别名: 1-amino-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.605867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81094074
• LogD (pH = 7.4): 0.90256095
• Log P: 1.829711
• 摩尔折射率: 98.4193 cm^3
• 极化性: 34.744827 Å^3
• 极化表面积: 80.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.0
• 极化表面积: 80.9 Å^2