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

• ChemBase编号: 426755
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1Cc2n(nc(c2)C)CCC1
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H25N7/c1-13-10-15-12-25(8-5-9-26(15)23-13)19-16-11-20-24(2)18(16)21-17(22-19)14-6-3-4-7-14/h10-11,14H,3-9,12H2,1-2H3
• InChIKey: BACIKVSCRUFCLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7746997
• LogD (pH = 7.4): 2.7755444
• Log P: 2.7755551
• 摩尔折射率: 124.7551 cm^3
• 极化性: 38.209393 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -5.34
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 2