3-{[2-({2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}pyridin-2-amine

• ChemBase编号: 615557
• 分子式: C21H28N8
• 平均质量: 392.50062
• 单一同位素质量: 392.24369294
• SMILES: n12c(cc(n1)C)CN(Cc1nn3c(c1)CN(Cc1c(nccc1)N)CCC3)CC2
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)Cc1nn2c(c1)CN(CCC2)Cc1cccnc1N
• InChI: InChI=1S/C21H28N8/c1-16-10-19-14-27(8-9-29(19)24-16)13-18-11-20-15-26(6-3-7-28(20)25-18)12-17-4-2-5-23-21(17)22/h2,4-5,10-11H,3,6-9,12-15H2,1H3,(H2,22,23)
• InChIKey: JGHWBHKKKSCJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-({2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[2-({2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}pyridin-2-amine
• 别名: 3-{[2-[(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7937869
• LogD (pH = 7.4): 0.29525003
• Log P: 0.47831902
• 摩尔折射率: 137.7841 cm^3
• 极化性: 43.132465 Å^3
• 极化表面积: 81.03 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: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -1.84
• 极化表面积: 81.03 Å^2
• 可自由旋转的化学键: 4