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

• ChemBase编号: 648650
• 分子式: C17H13N5OS
• 平均质量: 335.38302
• 单一同位素质量: 335.08408106
• SMILES: c12c(c(c(nc1C(SC2)C)N)C#N)c1cnc(nc1)c1occc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)c1ccco1)CSC2C
• InChI: InChI=1S/C17H13N5OS/c1-9-15-12(8-24-9)14(11(5-18)16(19)22-15)10-6-20-17(21-7-10)13-3-2-4-23-13/h2-4,6-7,9H,8H2,1H3,(H2,19,22)
• InChIKey: KFJHMWODXPHVLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.098482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4958346
• LogD (pH = 7.4): 2.4959266
• Log P: 2.4959278
• 摩尔折射率: 104.4085 cm^3
• 极化性: 36.58317 Å^3
• 极化表面积: 101.62 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: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.51
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 2