4,6-dimethoxy-2-[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine

• ChemBase编号: 441621
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(nc(cc(n1)OC)OC)N1Cc2c(n[nH]c2CC1)Cc1sccc1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCc2c(C1)c(n[nH]2)Cc1cccs1
• InChI: InChI=1S/C17H19N5O2S/c1-23-15-9-16(24-2)19-17(18-15)22-6-5-13-12(10-22)14(21-20-13)8-11-4-3-7-25-11/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,20,21)
• InChIKey: VLDIHESRSDTUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethoxy-2-[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine
• IUPAC传统名: 4,6-dimethoxy-2-[3-(thiophen-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine
• 别名: 5-(4,6-dimethoxypyrimidin-2-yl)-3-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.470408
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3243706
• LogD (pH = 7.4): 3.3482614
• Log P: 3.3485744
• 摩尔折射率: 98.4511 cm^3
• 极化性: 35.894646 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.17
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5