2-amino-4-cyclopropyl-7-methyl-5H,7H-thieno[3,4-b]pyridine-3-carbonitrile

• ChemBase编号: 836797
• 分子式: C12H13N3S
• 平均质量: 231.31672
• 单一同位素质量: 231.08301843
• SMILES: c12c(c(c(nc1C(SC2)C)N)C#N)C1CC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1CC1)CSC2C
• InChI: InChI=1S/C12H13N3S/c1-6-11-9(5-16-6)10(7-2-3-7)8(4-13)12(14)15-11/h6-7H,2-3,5H2,1H3,(H2,14,15)
• InChIKey: OAFFVKQJKDVZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-cyclopropyl-7-methyl-5H,7H-thieno[3,4-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-cyclopropyl-7-methyl-5H,7H-thieno[3,4-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-cyclopropyl-7-methyl-5,7-dihydrothieno[3,4-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.503536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1187265
• LogD (pH = 7.4): 2.1196313
• Log P: 2.1196427
• 摩尔折射率: 67.1946 cm^3
• 极化性: 24.9737 Å^3
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.4
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 1