5-methyl-6-(4-methylpiperazine-1-carbonyl)-N-[1-(thiophen-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 582456
• 分子式: C20H25N5OS2
• 平均质量: 415.5754
• 单一同位素质量: 415.15005245
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)CC)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H25N5OS2/c1-4-14(15-6-5-11-27-15)23-18-16-13(2)17(28-19(16)22-12-21-18)20(26)25-9-7-24(3)8-10-25/h5-6,11-12,14H,4,7-10H2,1-3H3,(H,21,22,23)
• InChIKey: FMNURQKURBQXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-(4-methylpiperazine-1-carbonyl)-N-[1-(thiophen-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-6-(4-methylpiperazine-1-carbonyl)-N-[1-(thiophen-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-methyl-6-[(4-methyl-1-piperazinyl)carbonyl]-N-[1-(2-thienyl)propyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.248325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.918116
• LogD (pH = 7.4): 3.6990433
• Log P: 3.7278826
• 摩尔折射率: 116.7148 cm^3
• 极化性: 43.593708 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.96
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4