2-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 498613
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: C(=O)(NC(C(=O)NCCc1nc2c(c(n1)C)CCCC2)(C)C)c1sccc1
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)NCCc1nc(C)c2c(n1)CCCC2)(C)C
• InChI: InChI=1S/C20H26N4O2S/c1-13-14-7-4-5-8-15(14)23-17(22-13)10-11-21-19(26)20(2,3)24-18(25)16-9-6-12-27-16/h6,9,12H,4-5,7-8,10-11H2,1-3H3,(H,21,26)(H,24,25)
• InChIKey: XANLQLMVWITIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(1,1-dimethyl-2-{[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.209461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6150708
• LogD (pH = 7.4): 2.615408
• Log P: 2.6154122
• 摩尔折射率: 106.0706 cm^3
• 极化性: 40.168777 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.88
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6