N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 355945
• 分子式: C19H19ClN4OS
• 平均质量: 386.89836
• 单一同位素质量: 386.09680993
• SMILES: c1(N2C(C(=O)NCc3sc(cc3)Cl)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NCc1ccc(s1)Cl
• InChI: InChI=1S/C19H19ClN4OS/c1-12-14-5-2-3-6-15(14)23-19(22-12)24-10-4-7-16(24)18(25)21-11-13-8-9-17(20)26-13/h2-3,5-6,8-9,16H,4,7,10-11H2,1H3,(H,21,25)
• InChIKey: TZWXBZLZVRNVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-(4-methyl-2-quinazolinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.168677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.231575
• LogD (pH = 7.4): 4.2627153
• Log P: 4.2631283
• 摩尔折射率: 103.3236 cm^3
• 极化性: 40.64565 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: 4.22
• LOG S: -5.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4