1-(4-methylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 388855
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(N2C(C(=O)NCc3cscc3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NCc1cscc1
• InChI: InChI=1S/C19H20N4OS/c1-13-15-5-2-3-6-16(15)22-19(21-13)23-9-4-7-17(23)18(24)20-11-14-8-10-25-12-14/h2-3,5-6,8,10,12,17H,4,7,9,11H2,1H3,(H,20,24)
• InChIKey: PLECVACQUQGIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(4-methylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: 1-(4-methyl-2-quinazolinyl)-N-(3-thienylmethyl)prolinamide

理论计算性质

JChem

• Acid pKa: 15.014634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3290951
• LogD (pH = 7.4): 3.360236
• Log P: 3.3606482
• 摩尔折射率: 99.5748 cm^3
• 极化性: 38.71561 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4