4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}thieno[2,3-d]pyrimidine

• ChemBase编号: 576883
• 分子式: C12H11N5S
• 平均质量: 257.31424
• 单一同位素质量: 257.07351638
• SMILES: c1(N2Cc3c([nH]nc3)CC2)c2c(ncn1)scc2
• Canonical SMILES: n1cc2c([nH]1)CCN(C2)c1ncnc2c1ccs2
• InChI: InChI=1S/C12H11N5S/c1-3-17(6-8-5-15-16-10(1)8)11-9-2-4-18-12(9)14-7-13-11/h2,4-5,7H,1,3,6H2,(H,15,16)
• InChIKey: AMVDHWMDAKMTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}thieno[2,3-d]pyrimidine
• IUPAC传统名: 4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}thieno[2,3-d]pyrimidine
• 别名: 4-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)thieno[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.017554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7447677
• LogD (pH = 7.4): 1.7554312
• Log P: 1.755569
• 摩尔折射率: 72.3546 cm^3
• 极化性: 26.321665 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.75
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 1