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

• ChemBase编号: 385085
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(N2C(C(=O)N(CCc3cn(nc3)C)C)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C23H30N6O2/c1-5-31-18-8-9-20-19(13-18)16(2)25-23(26-20)29-11-6-7-21(29)22(30)27(3)12-10-17-14-24-28(4)15-17/h8-9,13-15,21H,5-7,10-12H2,1-4H3
• InChIKey: RLFHJZOTBUHKOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.05688
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6840448
• LogD (pH = 7.4): 2.7190745
• Log P: 2.71954
• 摩尔折射率: 132.2359 cm^3
• 极化性: 46.677773 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.9
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5