1-(6-fluoro-4-methylquinazolin-2-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 482604
• 分子式: C20H20FN7OS
• 平均质量: 425.4825032
• 单一同位素质量: 425.14340752
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C1N(c2nc(c3c(n2)ccc(c3)F)C)CCC1
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)ccc(c2)F)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C20H20FN7OS/c1-11-15-8-13(21)5-6-16(15)25-19(23-11)27-7-3-4-17(27)18(29)22-9-14-10-28-20(24-14)30-12(2)26-28/h5-6,8,10,17H,3-4,7,9H2,1-2H3,(H,22,29)
• InChIKey: UOIQZVDBHYQXAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrrolidine-2-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]prolinamide

理论计算性质

JChem

• Acid pKa: 12.437395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7309616
• LogD (pH = 7.4): 2.7368176
• Log P: 2.736896
• 摩尔折射率: 132.155 cm^3
• 极化性: 42.313843 Å^3
• 极化表面积: 88.31 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: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -6.43
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 4