2-(1,3-dimethyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)pyridine

• ChemBase编号: 331735
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c12c(c(nc(n1)c1ncccc1)N1Cc3c(n[nH]c3)CC1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1ccccn1)N1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C18H18N8/c1-11-15-17(25(2)24-11)21-16(14-5-3-4-7-19-14)22-18(15)26-8-6-13-12(10-26)9-20-23-13/h3-5,7,9H,6,8,10H2,1-2H3,(H,20,23)
• InChIKey: SQKWYODLRYEMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)pyridine
• IUPAC传统名: 2-(1,3-dimethyl-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrazolo[3,4-d]pyrimidin-6-yl)pyridine
• 别名: 1,3-dimethyl-6-(2-pyridinyl)-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): 2.5119562
• LogD (pH = 7.4): 2.5132825
• Log P: 2.5132997
• 摩尔折射率: 121.1536 cm^3
• 极化性: 37.35327 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.41
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 2