1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 467075
• 分子式: C27H30N6O2
• 平均质量: 470.5661
• 单一同位素质量: 470.24302423
• SMILES: c1(N2C(C(=O)NCCc3cn(nc3)c3ccccc3)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C27H30N6O2/c1-3-35-22-11-12-24-23(16-22)19(2)30-27(31-24)32-15-7-10-25(32)26(34)28-14-13-20-17-29-33(18-20)21-8-5-4-6-9-21/h4-6,8-9,11-12,16-18,25H,3,7,10,13-15H2,1-2H3,(H,28,34)
• InChIKey: IYPLEBGNTDTXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]prolinamide

理论计算性质

JChem

• Acid pKa: 15.058997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1183825
• LogD (pH = 7.4): 4.1533575
• Log P: 4.1538224
• 摩尔折射率: 136.7975 cm^3
• 极化性: 53.35769 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.78
• LOG S: -7.01
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6