dimethyl[2-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)ethyl]amine

• ChemBase编号: 444248
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(CC1)CCN(C)C)C
• Canonical SMILES: CN(CCN1CCN(CC1)c1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C17H28N6/c1-13-12-16(23-17(18-13)14(2)15(3)19-23)22-10-8-21(9-11-22)7-6-20(4)5/h12H,6-11H2,1-5H3
• InChIKey: BVPRXNRXZQLKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-[4-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7993531
• LogD (pH = 7.4): -0.24310625
• Log P: 1.4922333
• 摩尔折射率: 105.7489 cm^3
• 极化性: 35.863575 Å^3
• 极化表面积: 39.91 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.15
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 4