1-(6-fluoro-4-methylquinazolin-2-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrrolidine-2-carboxamide

• ChemBase编号: 369565
• 分子式: C20H23FN6OS
• 平均质量: 414.4996232
• 单一同位素质量: 414.16380861
• SMILES: c1(N2C(C(=O)NCCSc3n(ccn3)C)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)ccc(c2)F)NCCSc1nccn1C
• InChI: InChI=1S/C20H23FN6OS/c1-13-15-12-14(21)5-6-16(15)25-19(24-13)27-9-3-4-17(27)18(28)22-8-11-29-20-23-7-10-26(20)2/h5-7,10,12,17H,3-4,8-9,11H2,1-2H3,(H,22,28)
• InChIKey: SUAGRTGDNVPLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrrolidine-2-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}prolinamide

理论计算性质

JChem

• Acid pKa: 14.441461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7762632
• LogD (pH = 7.4): 2.9552035
• Log P: 2.9581437
• 摩尔折射率: 112.4487 cm^3
• 极化性: 43.221428 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -6.63
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6