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

• ChemBase编号: 846782
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(n[nH]c1CCN(c1nc(cc(n1)OC)OC)C2)c1ccccc1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-24-15-10-16(25-2)20-18(19-15)23-9-8-14-13(11-23)17(22-21-14)12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3,(H,21,22)
• InChIKey: XGLWXZNZABTLGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4791818
• LogD (pH = 7.4): 3.50275
• Log P: 3.503059
• 摩尔折射率: 97.012 cm^3
• 极化性: 36.778217 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.83
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 2