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

• ChemBase编号: 332820
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(N2C(C(=O)N(CCc3ncccc3)C)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H29N5O2/c1-4-31-19-10-11-21-20(16-19)17(2)26-24(27-21)29-14-7-9-22(29)23(30)28(3)15-12-18-8-5-6-13-25-18/h5-6,8,10-11,13,16,22H,4,7,9,12,14-15H2,1-3H3
• InChIKey: RRYWOZLMKXKTKR-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-(pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]prolinamide

理论计算性质

JChem

• Acid pKa: 19.056328
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0244644
• LogD (pH = 7.4): 3.1027822
• Log P: 3.1038313
• 摩尔折射率: 120.5978 cm^3
• 极化性: 47.215153 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.94
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5