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

• ChemBase编号: 601140
• 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)N(C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)C
• InChI: InChI=1S/C18H24N4OS/c1-12-14-16(19-10-9-13-7-5-4-6-8-13)20-11-21-17(14)24-15(12)18(23)22(2)3/h7,11H,4-6,8-10H2,1-3H3,(H,19,20,21)
• InChIKey: KDNHUTQBWAENKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.033789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3780844
• LogD (pH = 7.4): 3.3796105
• Log P: 3.3796299
• 摩尔折射率: 101.4924 cm^3
• 极化性: 37.24943 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: 3.66
• LOG S: -5.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5