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

• ChemBase编号: 607738
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c1(c2sccc2ncn1)N1CCC(N2Cc3c(n[nH]c3)CC2)CC1
• Canonical SMILES: [nH]1nc2c(c1)CN(CC2)C1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C17H20N6S/c1-5-22(17-16-15(4-8-24-16)18-11-19-17)6-2-13(1)23-7-3-14-12(10-23)9-20-21-14/h4,8-9,11,13H,1-3,5-7,10H2,(H,20,21)
• InChIKey: CKTPYPRVUWLGEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.784027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44435677
• LogD (pH = 7.4): 1.3348995
• Log P: 2.1392872
• 摩尔折射率: 96.9154 cm^3
• 极化性: 36.969833 Å^3
• 极化表面积: 60.94 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: 2.6
• LOG S: -2.9
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2