N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 368658
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H17N5O2/c23-15-12-3-1-2-4-13(12)20-14(21-15)16(24)19-9-17(5-6-17)10-22-8-7-18-11-22/h1-4,7-8,11H,5-6,9-10H2,(H,19,24)(H,20,21,23)
• InChIKey: WJVPCVLZSCUCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.83608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09031262
• LogD (pH = 7.4): 0.42919344
• Log P: 0.42443824
• 摩尔折射率: 89.6667 cm^3
• 极化性: 32.94955 Å^3
• 极化表面积: 88.38 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: 0.39
• LOG S: -1.89
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5