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

• ChemBase编号: 820971
• 分子式: C15H16N6S
• 平均质量: 312.39274
• 单一同位素质量: 312.11571554
• SMILES: c12c(c(c(nc1C(SC2)C)N)C#N)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1c(C#N)c(N)nc2c1CSC2C
• InChI: InChI=1S/C15H16N6S/c1-3-18-15-19-5-9(6-20-15)12-10(4-16)14(17)21-13-8(2)22-7-11(12)13/h5-6,8H,3,7H2,1-2H3,(H2,17,21)(H,18,19,20)
• InChIKey: AVFBZROOHDFNNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.870019
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5694194
• LogD (pH = 7.4): 1.5704337
• Log P: 1.5704466
• 摩尔折射率: 91.4949 cm^3
• 极化性: 34.243073 Å^3
• 极化表面积: 100.51 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: 2.69
• LOG S: -4.04
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 3