N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-6-methylpyridine-2-carboxamide

• ChemBase编号: 439901
• 分子式: C24H22FN5O
• 平均质量: 415.4627832
• 单一同位素质量: 415.18083857
• SMILES: c1(c2c(nc(n1)CNC(=O)c1nc(ccc1)C)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H22FN5O/c1-15-7-5-10-18-22(15)29-21(14-27-24(31)20-12-6-8-16(2)28-20)30-23(18)26-13-17-9-3-4-11-19(17)25/h3-12H,13-14H2,1-2H3,(H,27,31)(H,26,29,30)
• InChIKey: MVMABRASZVKAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-6-methylpyridine-2-carboxamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-6-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.418445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5384207
• LogD (pH = 7.4): 4.549723
• Log P: 4.549869
• 摩尔折射率: 119.339 cm^3
• 极化性: 45.16866 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 4.76
• LOG S: -7.4
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6