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

• ChemBase编号: 314803
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCCSC)CC1
• Canonical SMILES: CSCCNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C21H30N4OS/c1-14(2)17-5-6-19-18(13-17)15(3)23-21(24-19)25-10-7-16(8-11-25)20(26)22-9-12-27-4/h5-6,13-14,16H,7-12H2,1-4H3,(H,22,26)
• InChIKey: XKKMSJIWOOMYAV-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-(methylsulfanyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-isopropyl-4-methylquinazolin-2-yl)-N-[2-(methylsulfanyl)ethyl]piperidine-4-carboxamide
• 别名: 1-(6-isopropyl-4-methyl-2-quinazolinyl)-N-[2-(methylthio)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.528181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.819469
• LogD (pH = 7.4): 3.869803
• Log P: 3.870485
• 摩尔折射率: 114.1841 cm^3
• 极化性: 44.518585 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.65
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4