1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 711794
• 分子式: C29H34N6O
• 平均质量: 482.61986
• 单一同位素质量: 482.27940974
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCCc2cn(nc2)c2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C29H34N6O/c1-20(2)24-9-10-27-26(17-24)21(3)32-29(33-27)34-15-12-23(13-16-34)28(36)30-14-11-22-18-31-35(19-22)25-7-5-4-6-8-25/h4-10,17-20,23H,11-16H2,1-3H3,(H,30,36)
• InChIKey: SECUFBZACWMMFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.478798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.126013
• LogD (pH = 7.4): 5.1763864
• Log P: 5.1770687
• 摩尔折射率: 144.7875 cm^3
• 极化性: 56.314037 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -8.92
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6