4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 438421
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2
• InChI: InChI=1S/C18H24N4OS/c1-3-19-17(23)15-12(2)14-16(21-11-22-18(14)24-15)20-10-9-13-7-5-4-6-8-13/h7,11H,3-6,8-10H2,1-2H3,(H,19,23)(H,20,21,22)
• InChIKey: DBJIBTAIQQHTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.634451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.511199
• LogD (pH = 7.4): 3.512742
• Log P: 3.5127618
• 摩尔折射率: 101.3443 cm^3
• 极化性: 37.24941 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 4.5
• LOG S: -5.74
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5