6-cyclopentyl-1-methyl-4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 366396
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c12c(nc(nc1N1CCc3n(c(nn3)C)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: Cc1nnc2n1CCN(CC2)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H24N8/c1-12-22-23-15-7-8-25(9-10-26(12)15)18-14-11-19-24(2)17(14)20-16(21-18)13-5-3-4-6-13/h11,13H,3-10H2,1-2H3
• InChIKey: VCSGYDSNLSANGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 6-cyclopentyl-1-methyl-4-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrazolo[3,4-d]pyrimidine
• 别名: 7-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.782219
• LogD (pH = 7.4): 1.8456993
• Log P: 1.8465673
• 摩尔折射率: 113.0521 cm^3
• 极化性: 37.276882 Å^3
• 极化表面积: 77.55 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: 0
• Log P: -0.15
• LOG S: -2.95
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 2