1-(6-fluoro-4-methylquinazolin-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 570304
• 分子式: C24H23FN6O
• 平均质量: 430.4774232
• 单一同位素质量: 430.19173761
• SMILES: c1(N2C(C(=O)NCc3cc(n4nccc4)ccc3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)ccc(c2)F)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H23FN6O/c1-16-20-14-18(25)8-9-21(20)29-24(28-16)30-11-3-7-22(30)23(32)26-15-17-5-2-6-19(13-17)31-12-4-10-27-31/h2,4-6,8-10,12-14,22H,3,7,11,15H2,1H3,(H,26,32)
• InChIKey: XAHYEHYJZIOZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-[3-(1H-pyrazol-1-yl)benzyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.427435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8044295
• LogD (pH = 7.4): 3.8086722
• Log P: 3.8087265
• 摩尔折射率: 121.0471 cm^3
• 极化性: 46.79223 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -6.97
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5