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

• ChemBase编号: 639370
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)CC
• InChI: InChI=1S/C20H28N4O2S/c1-3-24(11-12-25)20(26)17-14(2)16-18(22-13-23-19(16)27-17)21-10-9-15-7-5-4-6-8-15/h7,13,25H,3-6,8-12H2,1-2H3,(H,21,22,23)
• InChIKey: DTCOEKUYALVZJR-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-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-ethyl-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-N-ethyl-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573469
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0447972
• LogD (pH = 7.4): 3.0463164
• Log P: 3.046336
• 摩尔折射率: 112.5333 cm^3
• 极化性: 41.56052 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.89
• LOG S: -4.62
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7