3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]propanamide

• ChemBase编号: 650914
• 分子式: C27H24F2N6O
• 平均质量: 486.5158664
• 单一同位素质量: 486.19796586
• SMILES: c1(c2c(nc(n1)CNC(=O)CCc1nc3c([nH]1)ccc(c3)F)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: O=C(CCc1nc2c([nH]1)ccc(c2)F)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C27H24F2N6O/c1-16-5-4-7-19-26(16)34-24(35-27(19)31-14-17-6-2-3-8-20(17)29)15-30-25(36)12-11-23-32-21-10-9-18(28)13-22(21)33-23/h2-10,13H,11-12,14-15H2,1H3,(H,30,36)(H,32,33)(H,31,34,35)
• InChIKey: RXRLLKODHXOODZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.755637
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.8532186
• LogD (pH = 7.4): 5.0986614
• Log P: 5.1029043
• 摩尔折射率: 134.4811 cm^3
• 极化性: 52.161247 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.29
• LOG S: -7.71
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8