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

• ChemBase编号: 332213
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(N2C(C(=O)NCc3c(cncc3)C)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCc1ccncc1C
• InChI: InChI=1S/C23H27N5O2/c1-4-30-18-7-8-20-19(12-18)16(3)26-23(27-20)28-11-5-6-21(28)22(29)25-14-17-9-10-24-13-15(17)2/h7-10,12-13,21H,4-6,11,14H2,1-3H3,(H,25,29)
• InChIKey: DZSAZEQNIPETQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.741643
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7639496
• LogD (pH = 7.4): 3.0692666
• Log P: 3.0750918
• 摩尔折射率: 116.5651 cm^3
• 极化性: 45.292088 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 3.69
• LOG S: -5.55
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4