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

• ChemBase编号: 651722
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N(C1CCOC1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)C1COCC1
• InChI: InChI=1S/C21H28N4O2S/c1-14-17-19(22-10-8-15-6-4-3-5-7-15)23-13-24-20(17)28-18(14)21(26)25(2)16-9-11-27-12-16/h6,13,16H,3-5,7-12H2,1-2H3,(H,22,23,24)
• InChIKey: UZSLVSYTVGXLKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.033134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2793179
• LogD (pH = 7.4): 3.2808368
• Log P: 3.2808564
• 摩尔折射率: 115.1025 cm^3
• 极化性: 42.746857 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 3.91
• LOG S: -5.2
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6