N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide

• ChemBase编号: 322747
• 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)NC(Cn2cncc2)c2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C29H34N6O/c1-20(2)24-9-10-26-25(17-24)21(3)31-29(33-26)35-14-11-23(12-15-35)28(36)32-27(18-34-16-13-30-19-34)22-7-5-4-6-8-22/h4-10,13,16-17,19-20,23,27H,11-12,14-15,18H2,1-3H3,(H,32,36)
• InChIKey: KAKYYTQLNZTBGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.513611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.187115
• LogD (pH = 7.4): 4.701854
• Log P: 4.769283
• 摩尔折射率: 143.2815 cm^3
• 极化性: 55.627865 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -7.7
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6