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

• ChemBase编号: 695429
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2
• InChI: InChI=1S/C19H26N4O2S/c1-13-15-17(20-9-8-14-6-4-3-5-7-14)22-12-23-19(15)26-16(13)18(24)21-10-11-25-2/h6,12H,3-5,7-11H2,1-2H3,(H,21,24)(H,20,22,23)
• InChIKey: MDLIYMRKBJPRNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.598654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.107417
• LogD (pH = 7.4): 3.1089587
• Log P: 3.1089783
• 摩尔折射率: 107.6392 cm^3
• 极化性: 39.794113 Å^3
• 极化表面积: 76.14 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: 4.03
• LOG S: -5.57
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7