1-[1-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]-4-methylpiperazine

• ChemBase编号: 680814
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)C(N2CCN(CC2)C)C)n2c(n1)ccn2
• InChI: InChI=1S/C20H32N6/c1-4-18-15-20(26-19(22-18)5-8-21-26)25-9-6-17(7-10-25)16(2)24-13-11-23(3)12-14-24/h5,8,15-17H,4,6-7,9-14H2,1-3H3
• InChIKey: OOKYEHQLYBJZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]-4-methylpiperazine
• IUPAC传统名: 1-[1-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]-4-methylpiperazine
• 别名: 5-ethyl-7-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.96622443
• LogD (pH = 7.4): 0.27815393
• Log P: 2.433315
• 摩尔折射率: 117.4119 cm^3
• 极化性: 40.823082 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: 1.73
• LOG S: -2.27
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 4