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

• ChemBase编号: 600965
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(c2c(nc(c1C#N)N)C(SC2)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(C#N)c(N)nc2c1CSC2C)OC
• InChI: InChI=1S/C17H17N3O2S/c1-9-16-13(8-23-9)15(12(7-18)17(19)20-16)11-6-10(21-2)4-5-14(11)22-3/h4-6,9H,8H2,1-3H3,(H2,19,20)
• InChIKey: NAMXVDYXJTWTEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.117369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6701024
• LogD (pH = 7.4): 2.6702406
• Log P: 2.6702423
• 摩尔折射率: 92.8686 cm^3
• 极化性: 36.247383 Å^3
• 极化表面积: 81.16 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: 3.64
• LOG S: -4.96
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3