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

• ChemBase编号: 845401
• 分子式: C17H26N8
• 平均质量: 342.44194
• 单一同位素质量: 342.22804287
• SMILES: n1c(N2CCN(Cc3nn4c(c3)CNCCC4)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H26N8/c1-13-9-16(21-17(18)20-13)24-7-5-23(6-8-24)12-14-10-15-11-19-3-2-4-25(15)22-14/h9-10,19H,2-8,11-12H2,1H3,(H2,18,20,21)
• InChIKey: QCXAGSZYQHMQMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.072887
• LogD (pH = 7.4): -1.7787787
• Log P: 0.18117647
• 摩尔折射率: 111.7681 cm^3
• 极化性: 37.06841 Å^3
• 极化表面积: 88.13 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: 2
• Log P: -0.39
• LOG S: -1.67
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 3