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

• ChemBase编号: 344235
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCCCN(C)C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(NCCCN(C)C)ncn2
• InChI: InChI=1S/C15H23N5OS/c1-5-16-14(21)12-10(2)11-13(17-7-6-8-20(3)4)18-9-19-15(11)22-12/h9H,5-8H2,1-4H3,(H,16,21)(H,17,18,19)
• InChIKey: AYNCOSTYLMFWRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.634501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8404378
• LogD (pH = 7.4): -0.47281253
• Log P: 1.5160474
• 摩尔折射率: 92.9558 cm^3
• 极化性: 34.229816 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.23
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5