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

• ChemBase编号: 548052
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(c(c2c(s1)ncnc2N(CC)CC)C)C(=O)N1CCCCC1
• Canonical SMILES: CCN(c1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1)CC
• InChI: InChI=1S/C17H24N4OS/c1-4-20(5-2)15-13-12(3)14(23-16(13)19-11-18-15)17(22)21-9-7-6-8-10-21/h11H,4-10H2,1-3H3
• InChIKey: DVWGWMUASVFIQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5023727
• LogD (pH = 7.4): 3.503544
• Log P: 3.5035589
• 摩尔折射率: 96.0934 cm^3
• 极化性: 35.653767 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 3.28
• LOG S: -3.57
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1