N-butyl-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 370112
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(N2C(C(=O)N(CCCC)C)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCCCN(C(=O)C1CCCN1c1nc(C)c2c(n1)ccc(c2)OCC)C
• InChI: InChI=1S/C21H30N4O2/c1-5-7-12-24(4)20(26)19-9-8-13-25(19)21-22-15(3)17-14-16(27-6-2)10-11-18(17)23-21/h10-11,14,19H,5-9,12-13H2,1-4H3
• InChIKey: TZGAZXPVIUHNRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: N-butyl-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: N-butyl-1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-methylprolinamide

理论计算性质

JChem

• Acid pKa: 19.060276
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5670514
• LogD (pH = 7.4): 3.6019804
• Log P: 3.602445
• 摩尔折射率: 107.8385 cm^3
• 极化性: 42.203 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 4.87
• LOG S: -4.52
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3