1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 362387
• 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(Cc3c(cncc3)C)C)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C24H29N5O2/c1-5-31-19-8-9-21-20(13-19)17(3)26-24(27-21)29-12-6-7-22(29)23(30)28(4)15-18-10-11-25-14-16(18)2/h8-11,13-14,22H,5-7,12,15H2,1-4H3
• InChIKey: HVEBXWSZKXTNJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]prolinamide

理论计算性质

JChem

• Acid pKa: 19.011774
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.987775
• LogD (pH = 7.4): 3.292947
• Log P: 3.298768
• 摩尔折射率: 121.4618 cm^3
• 极化性: 47.13516 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.12
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4