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

• ChemBase编号: 321701
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(N2C(C(=O)NCc3nc(cc(n3)C)C)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H28N6O2/c1-5-31-17-8-9-19-18(12-17)16(4)27-23(28-19)29-10-6-7-20(29)22(30)24-13-21-25-14(2)11-15(3)26-21/h8-9,11-12,20H,5-7,10,13H2,1-4H3,(H,24,30)
• InChIKey: DACQHVFPERTLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1-(6-ethoxy-4-methyl-2-quinazolinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.471014
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7206361
• LogD (pH = 7.4): 2.755816
• Log P: 2.756287
• 摩尔折射率: 119.0388 cm^3
• 极化性: 46.163467 Å^3
• 极化表面积: 93.13 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: 6
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.55
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 4