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

• ChemBase编号: 489824
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C15H21N5OS/c1-4-16-13-11-10(2)12(22-14(11)18-9-17-13)15(21)20-7-5-19(3)6-8-20/h9H,4-8H2,1-3H3,(H,16,17,18)
• InChIKey: FVJMOBCPIWICCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.504808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69798666
• LogD (pH = 7.4): 1.4793705
• Log P: 1.5082388
• 摩尔折射率: 91.0181 cm^3
• 极化性: 33.508045 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.51
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 1