1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 368926
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(N2C(C(=O)NCC3(O)CCCCC3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)ccc(c2)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H27FN4O2/c1-14-16-12-15(22)7-8-17(16)25-20(24-14)26-11-5-6-18(26)19(27)23-13-21(28)9-3-2-4-10-21/h7-8,12,18,28H,2-6,9-11,13H2,1H3,(H,23,27)
• InChIKey: LFEOTSCWGVTPDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-[(1-hydroxycyclohexyl)methyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.191087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0271323
• LogD (pH = 7.4): 3.0313187
• Log P: 3.0313723
• 摩尔折射率: 105.2689 cm^3
• 极化性: 41.078117 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 3.8
• LOG S: -5.83
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4