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

• ChemBase编号: 506307
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: c12c(N3Cc4c(n[nH]c4)CC3)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2CCc3c(C2)c[nH]n3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H17N7O/c1-20-13-10(6-16-20)14(18-12(17-13)8-22-2)21-4-3-11-9(7-21)5-15-19-11/h5-6H,3-4,7-8H2,1-2H3,(H,15,19)
• InChIKey: FNLGNLZIUSBIEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.777149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0850794
• LogD (pH = 7.4): 1.0863007
• Log P: 1.0863163
• 摩尔折射率: 94.7577 cm^3
• 极化性: 30.60901 Å^3
• 极化表面积: 84.75 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: 5
• 质子供体: 1
• Log P: -0.82
• LOG S: -1.99
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 3