4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 322698
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: c1(c(nn(c1C)CC)C)c1nc(N2CCN(CC2)CCn2cccc2)ncc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)N1CCN(CC1)CCn1cccc1)C
• InChI: InChI=1S/C21H29N7/c1-4-28-18(3)20(17(2)24-28)19-7-8-22-21(23-19)27-15-13-26(14-16-27)12-11-25-9-5-6-10-25/h5-10H,4,11-16H2,1-3H3
• InChIKey: KLIZYQXDUDZIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{4-[2-(pyrrol-1-yl)ethyl]piperazin-1-yl}pyrimidine
• 别名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{4-[2-(1H-pyrrol-1-yl)ethyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5239661
• LogD (pH = 7.4): 2.2819965
• Log P: 2.9376411
• 摩尔折射率: 125.0489 cm^3
• 极化性: 43.649776 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.29
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6