5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 709446
• 分子式: C15H15N5S
• 平均质量: 297.3781
• 单一同位素质量: 297.10481651
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1cnc(c2sccc2)nc1
• Canonical SMILES: c1csc(c1)c1ncc(cn1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C15H15N5S/c1-2-14(21-5-1)15-16-6-11(7-17-15)9-20-4-3-13-12(10-20)8-18-19-13/h1-2,5-8H,3-4,9-10H2,(H,18,19)
• InChIKey: SSFMGRXEPQTNAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{[2-(2-thienyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.784007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10577778
• LogD (pH = 7.4): 1.6139755
• Log P: 2.1101334
• 摩尔折射率: 94.5978 cm^3
• 极化性: 31.964273 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 1.3
• LOG S: -1.47
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3