1-(6-fluoro-4-methylquinazolin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 490364
• 分子式: C23H26FN5OS
• 平均质量: 439.5488432
• 单一同位素质量: 439.1842097
• SMILES: c1(N2C(C(=O)N(Cc3nc4c(s3)CCCC4)C)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C23H26FN5OS/c1-14-16-12-15(24)9-10-17(16)27-23(25-14)29-11-5-7-19(29)22(30)28(2)13-21-26-18-6-3-4-8-20(18)31-21/h9-10,12,19H,3-8,11,13H2,1-2H3
• InChIKey: WSGSYZPYOMXRSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prolinamide

理论计算性质

JChem

• Acid pKa: 18.986973
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.132508
• LogD (pH = 7.4): 4.1370945
• Log P: 4.137153
• 摩尔折射率: 119.114 cm^3
• 极化性: 45.83102 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -6.6
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4