N,5-dimethyl-6-(piperidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 843740
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c(c2c(s1)ncnc2N(CCc1ncccc1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1)CCc1ccccn1
• InChI: InChI=1S/C21H25N5OS/c1-15-17-19(25(2)13-9-16-8-4-5-10-22-16)23-14-24-20(17)28-18(15)21(27)26-11-6-3-7-12-26/h4-5,8,10,14H,3,6-7,9,11-13H2,1-2H3
• InChIKey: HLBRQZGGEWEYKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.367774
• LogD (pH = 7.4): 3.6109445
• Log P: 3.6152284
• 摩尔折射率: 113.2291 cm^3
• 极化性: 42.428463 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -5.37
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5