5-methyl-6-(piperidine-1-carbonyl)-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 467020
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1
• InChI: InChI=1S/C16H20N4OS/c1-3-7-17-14-12-11(2)13(22-15(12)19-10-18-14)16(21)20-8-5-4-6-9-20/h3,10H,1,4-9H2,2H3,(H,17,18,19)
• InChIKey: XPGSSMRGAOSGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-(piperidine-1-carbonyl)-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-6-(piperidine-1-carbonyl)-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-allyl-5-methyl-6-(1-piperidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.973097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.884492
• LogD (pH = 7.4): 2.885909
• Log P: 2.8859272
• 摩尔折射率: 91.5241 cm^3
• 极化性: 33.5717 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4