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

• ChemBase编号: 473896
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(N2Cc3c([nH]nc3)CC2)nc(nc(c1)CCC)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C14H19N5/c1-3-4-12-7-14(17-10(2)16-12)19-6-5-13-11(9-19)8-15-18-13/h7-8H,3-6,9H2,1-2H3,(H,15,18)
• InChIKey: NDMNVJHWLIMNEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.017565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1291859
• LogD (pH = 7.4): 2.3016212
• Log P: 2.3926907
• 摩尔折射率: 77.5057 cm^3
• 极化性: 28.000393 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.27
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3