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

• ChemBase编号: 783645
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C16H21N5OS/c1-4-5-17-14-12-11(2)13(23-15(12)19-10-18-14)16(22)21-8-6-20(3)7-9-21/h4,10H,1,5-9H2,2-3H3,(H,17,18,19)
• InChIKey: NUJOOSWXZXSXQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.972973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0726782
• LogD (pH = 7.4): 1.8538272
• Log P: 1.8826807
• 摩尔折射率: 95.4322 cm^3
• 极化性: 35.100475 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.77
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4