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

• ChemBase编号: 354875
• 分子式: C28H32N6O2
• 平均质量: 484.59268
• 单一同位素质量: 484.25867429
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NC(c2cn(nc2)c2ccccc2)C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C28H32N6O2/c1-4-36-24-10-11-26-25(16-24)20(3)31-28(32-26)33-14-12-21(13-15-33)27(35)30-19(2)22-17-29-34(18-22)23-8-6-5-7-9-23/h5-11,16-19,21H,4,12-15H2,1-3H3,(H,30,35)
• InChIKey: VMCOPIRQOMSVPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140567
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2120976
• LogD (pH = 7.4): 4.2584844
• Log P: 4.25911
• 摩尔折射率: 141.4723 cm^3
• 极化性: 55.2 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 4.58
• LOG S: -8.87
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5