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

• ChemBase编号: 782049
• 分子式: C19H25N9
• 平均质量: 379.4621
• 单一同位素质量: 379.22329185
• SMILES: c12n(nc(c1)CN1Cc3n(nc(c3)C)CCC1)CCN(c1cc(ncn1)N)C2
• Canonical SMILES: Nc1ncnc(c1)N1CCn2c(C1)cc(n2)CN1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C19H25N9/c1-14-7-16-11-25(3-2-4-27(16)23-14)10-15-8-17-12-26(5-6-28(17)24-15)19-9-18(20)21-13-22-19/h7-9,13H,2-6,10-12H2,1H3,(H2,20,21,22)
• InChIKey: PEWUXPYLNWALBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3894718
• LogD (pH = 7.4): 0.21913841
• Log P: 0.53358567
• 摩尔折射率: 132.8047 cm^3
• 极化性: 40.02476 Å^3
• 极化表面积: 93.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -1.74
• 极化表面积: 93.92 Å^2
• 可自由旋转的化学键: 3