N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 501674
• 分子式: C26H27F3N6O
• 平均质量: 496.5273896
• 单一同位素质量: 496.21984417
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C26H27F3N6O/c1-16-20(17(2)35(3)34-16)11-12-24(36)30-15-23-32-22-10-5-4-9-21(22)25(33-23)31-14-18-7-6-8-19(13-18)26(27,28)29/h4-10,13H,11-12,14-15H2,1-3H3,(H,30,36)(H,31,32,33)
• InChIKey: QBWNSADHMAICMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 3.44
• LOG S: -8.49

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.207103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.611105
• LogD (pH = 7.4): 4.623883
• Log P: 4.624048
• 摩尔折射率: 145.2895 cm^3
• 极化性: 49.830055 Å^3
• 极化表面积: 84.73 Å^2