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

• ChemBase编号: 553322
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12c(N3Cc4c(n[nH]c4)CC3)nc(nc1n(nc2)C)CCc1ccccc1
• Canonical SMILES: Cn1ncc2c1nc(CCc1ccccc1)nc2N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C20H21N7/c1-26-19-16(12-22-26)20(27-10-9-17-15(13-27)11-21-25-17)24-18(23-19)8-7-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3,(H,21,25)
• InChIKey: RWPYJLUTRUGTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(2-phenylethyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 1-methyl-6-(2-phenylethyl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrazolo[3,4-d]pyrimidine
• 别名: 1-methyl-6-(2-phenylethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4436753
• LogD (pH = 7.4): 3.5408523
• Log P: 3.5422428
• 摩尔折射率: 117.6272 cm^3
• 极化性: 39.3253 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.13
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4