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

• ChemBase编号: 327358
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C)NCCc1ccccc1
• InChI: InChI=1S/C26H32N4O/c1-18(2)22-9-10-24-23(17-22)19(3)28-26(29-24)30-15-12-21(13-16-30)25(31)27-14-11-20-7-5-4-6-8-20/h4-10,17-18,21H,11-16H2,1-3H3,(H,27,31)
• InChIKey: MOXUNXDRFSIYCX-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-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(6-isopropyl-4-methylquinazolin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1-(6-isopropyl-4-methyl-2-quinazolinyl)-N-(2-phenylethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.621103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.040234
• LogD (pH = 7.4): 5.090568
• Log P: 5.09125
• 摩尔折射率: 126.4258 cm^3
• 极化性: 49.242653 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -7.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5