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

• ChemBase编号: 313694
• 分子式: C24H35N5O3
• 平均质量: 441.5664
• 单一同位素质量: 441.27399001
• SMILES: c1(N2C(C(=O)NCC(N3CCOCC3)(C)C)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C24H35N5O3/c1-5-32-18-8-9-20-19(15-18)17(2)26-23(27-20)29-10-6-7-21(29)22(30)25-16-24(3,4)28-11-13-31-14-12-28/h8-9,15,21H,5-7,10-14,16H2,1-4H3,(H,25,30)
• InChIKey: GYOMTKIJCJRTTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.141132
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3583416
• LogD (pH = 7.4): 2.4837272
• Log P: 2.5521655
• 摩尔折射率: 125.2188 cm^3
• 极化性: 49.214397 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 4.16
• LOG S: -3.38
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5