1-(7-fluoro-4,6-dimethylquinazolin-2-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]piperidin-4-amine

• ChemBase编号: 464220
• 分子式: C28H33FN6
• 平均质量: 472.6002232
• 单一同位素质量: 472.27507331
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)F)C)N1CCC(NC(CCn2c(ncc2)C)c2ccccc2)CC1
• Canonical SMILES: Fc1cc2nc(nc(c2cc1C)C)N1CCC(CC1)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C28H33FN6/c1-19-17-24-20(2)31-28(33-27(24)18-25(19)29)35-13-9-23(10-14-35)32-26(22-7-5-4-6-8-22)11-15-34-16-12-30-21(34)3/h4-8,12,16-18,23,26,32H,9-11,13-15H2,1-3H3
• InChIKey: CNYSNZZSVZUSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-fluoro-4,6-dimethylquinazolin-2-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]piperidin-4-amine
• IUPAC传统名: 1-(7-fluoro-4,6-dimethylquinazolin-2-yl)-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]piperidin-4-amine
• 别名: 1-(7-fluoro-4,6-dimethyl-2-quinazolinyl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23614192
• LogD (pH = 7.4): 1.857493
• Log P: 4.517336
• 摩尔折射率: 138.71 cm^3
• 极化性: 53.585415 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.81
• LOG S: -7.72
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7