2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 709865
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c1(cn(nc1)C)c1nc(N2CCC(N3CCN(CC3)CC)CC2)ncc1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)c1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C19H29N7/c1-3-24-10-12-25(13-11-24)17-5-8-26(9-6-17)19-20-7-4-18(22-19)16-14-21-23(2)15-16/h4,7,14-15,17H,3,5-6,8-13H2,1-2H3
• InChIKey: IGJCNMJWQGXYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine
• 别名: 2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4958144
• LogD (pH = 7.4): 0.21437813
• Log P: 1.5282347
• 摩尔折射率: 117.0143 cm^3
• 极化性: 41.067802 Å^3
• 极化表面积: 53.32 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: 0
• Log P: 0.55
• LOG S: -1.26
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4