N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 350279
• 分子式: C28H25FN6O
• 平均质量: 480.5361032
• 单一同位素质量: 480.20738767
• SMILES: c1(c2c(nc(n1)CNC(=O)c1cc(Cn3nccc3)ccc1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C28H25FN6O/c1-19-7-4-11-23-26(19)33-25(34-27(23)30-16-22-9-2-3-12-24(22)29)17-31-28(36)21-10-5-8-20(15-21)18-35-14-6-13-32-35/h2-15H,16-18H2,1H3,(H,31,36)(H,30,33,34)
• InChIKey: CNNDNLDIHSFULN-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]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.646934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.252905
• LogD (pH = 7.4): 5.264217
• Log P: 5.264363
• 摩尔折射率: 150.7924 cm^3
• 极化性: 52.457073 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 4.54
• LOG S: -8.44
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8