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

• ChemBase编号: 571454
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2
• InChI: InChI=1S/C15H23N5O2S/c1-10-11-13(16-5-7-20(2)3)18-9-19-15(11)23-12(10)14(21)17-6-8-22-4/h9H,5-8H2,1-4H3,(H,17,21)(H,16,18,19)
• InChIKey: QVDVFFWPJSZAOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.598454
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9818836
• LogD (pH = 7.4): -0.27862912
• Log P: 1.0523041
• 摩尔折射率: 94.3853 cm^3
• 极化性: 34.945065 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.69
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6