1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]piperidin-4-amine

• ChemBase编号: 507702
• 分子式: C27H32N6O
• 平均质量: 456.58258
• 单一同位素质量: 456.26375967
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(CC1)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C27H32N6O/c1-3-34-24-9-10-26-25(17-24)20(2)30-27(31-26)32-15-12-22(13-16-32)28-14-11-21-18-29-33(19-21)23-7-5-4-6-8-23/h4-10,17-19,22,28H,3,11-16H2,1-2H3
• InChIKey: SMRMQKLSTNEHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0217844
• LogD (pH = 7.4): 1.8067149
• Log P: 4.2851105
• 摩尔折射率: 136.8641 cm^3
• 极化性: 53.63545 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.67
• LOG S: -7.98
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6