1-(4-methylquinazolin-2-yl)-N-(1-phenylcyclopropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 368902
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(N2C(C(=O)NC3(CC3)c3ccccc3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-16-18-10-5-6-11-19(18)25-22(24-16)27-15-7-12-20(27)21(28)26-23(13-14-23)17-8-3-2-4-9-17/h2-6,8-11,20H,7,12-15H2,1H3,(H,26,28)
• InChIKey: TXHDXCYCMXJYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylquinazolin-2-yl)-N-(1-phenylcyclopropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(4-methylquinazolin-2-yl)-N-(1-phenylcyclopropyl)pyrrolidine-2-carboxamide
• 别名: 1-(4-methyl-2-quinazolinyl)-N-(1-phenylcyclopropyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.342512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9379866
• LogD (pH = 7.4): 3.969127
• Log P: 3.9695394
• 摩尔折射率: 109.5698 cm^3
• 极化性: 43.047375 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.56
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4