6-(azocane-1-carbonyl)-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 369102
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccccn1)N1CCCCCCC1
• InChI: InChI=1S/C21H25N5OS/c1-15-17-19(23-13-16-9-5-6-10-22-16)24-14-25-20(17)28-18(15)21(27)26-11-7-3-2-4-8-12-26/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3,(H,23,24,25)
• InChIKey: ZBNLOCMJNFQLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azocane-1-carbonyl)-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-(azocane-1-carbonyl)-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 6-(1-azocanylcarbonyl)-5-methyl-N-(2-pyridinylmethyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.491713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6278572
• LogD (pH = 7.4): 3.6320338
• Log P: 3.6320872
• 摩尔折射率: 113.4969 cm^3
• 极化性: 42.501965 Å^3
• 极化表面积: 71.01 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: 3.22
• LOG S: -4.6
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4