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

• ChemBase编号: 851971
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2)C
• InChI: InChI=1S/C16H25N5O2S/c1-11-12-14(17-6-7-20(2)3)18-10-19-15(12)24-13(11)16(22)21(4)8-9-23-5/h10H,6-9H2,1-5H3,(H,17,18,19)
• InChIKey: RCSLKKKDPXAXIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.403084
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7581433
• LogD (pH = 7.4): -0.05488384
• Log P: 1.2759802
• 摩尔折射率: 99.282 cm^3
• 极化性: 36.779953 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 1.49
• LOG S: -1.9
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6