2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-7-methyl-5H,7H-thieno[3,4-b]pyridine-3-carbonitrile

• ChemBase编号: 328590
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c12c(c(c(nc1C(SC2)C)N)C#N)c1cc(c(cc1)O)CN(C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)CN(C)C)O)CSC2C
• InChI: InChI=1S/C18H20N4OS/c1-10-17-14(9-24-10)16(13(7-19)18(20)21-17)11-4-5-15(23)12(6-11)8-22(2)3/h4-6,10,23H,8-9H2,1-3H3,(H2,20,21)
• InChIKey: UCGHDLFAUDCSJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1145906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21217202
• LogD (pH = 7.4): 1.1292973
• Log P: 1.2493753
• 摩尔折射率: 100.4658 cm^3
• 极化性: 38.872246 Å^3
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.04
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 3