N-[2-(methylsulfanyl)ethyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 351963
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NCCSC)CC1
• Canonical SMILES: CSCCNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H28N4OS/c1-13-11-17-15(3)22-20(23-18(17)12-14(13)2)24-8-5-16(6-9-24)19(25)21-7-10-26-4/h11-12,16H,5-10H2,1-4H3,(H,21,25)
• InChIKey: FMJCZULBXRNQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)ethyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(methylsulfanyl)ethyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[2-(methylthio)ethyl]-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.538063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.447787
• LogD (pH = 7.4): 3.6490192
• Log P: 3.6523187
• 摩尔折射率: 110.0757 cm^3
• 极化性: 42.59478 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -6.28
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4