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

• ChemBase编号: 547547
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N1C(C)CCCC1
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1C
• InChI: InChI=1S/C17H22N4OS/c1-4-8-18-15-13-12(3)14(23-16(13)20-10-19-15)17(22)21-9-6-5-7-11(21)2/h4,10-11H,1,5-9H2,2-3H3,(H,18,19,20)
• InChIKey: MSCRGNYLYVKLMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.972866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3010693
• LogD (pH = 7.4): 3.302484
• Log P: 3.3025022
• 摩尔折射率: 95.9429 cm^3
• 极化性: 35.41019 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: 3.45
• LOG S: -4.56
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4