2-amino-7-methyl-4-[2-(propan-2-yl)pyrimidin-5-yl]-5H,7H-thieno[3,4-b]pyridine-3-carbonitrile

• ChemBase编号: 610154
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: c12c(c(c(nc1C(SC2)C)N)C#N)c1cnc(nc1)C(C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)C(C)C)CSC2C
• InChI: InChI=1S/C16H17N5S/c1-8(2)16-19-5-10(6-20-16)13-11(4-17)15(18)21-14-9(3)22-7-12(13)14/h5-6,8-9H,7H2,1-3H3,(H2,18,21)
• InChIKey: RQDHBQHCWULVII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-methyl-4-[2-(propan-2-yl)pyrimidin-5-yl]-5H,7H-thieno[3,4-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-isopropylpyrimidin-5-yl)-7-methyl-5H,7H-thieno[3,4-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-isopropylpyrimidin-5-yl)-7-methyl-5,7-dihydrothieno[3,4-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.10525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7824392
• LogD (pH = 7.4): 2.7826211
• Log P: 2.7826235
• 摩尔折射率: 90.4323 cm^3
• 极化性: 34.877243 Å^3
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.27
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 2