4-methyl-2-propyl-6-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 731499
• 分子式: C21H31N7
• 平均质量: 381.51774
• 单一同位素质量: 381.26409403
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(N2CCN(c3nccnc3)CC2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C21H31N7/c1-3-4-19-24-17(2)15-20(25-19)27-9-5-18(6-10-27)26-11-13-28(14-12-26)21-16-22-7-8-23-21/h7-8,15-16,18H,3-6,9-14H2,1-2H3
• InChIKey: NXOYSRUFGRLDBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-propyl-6-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methyl-2-propyl-6-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 4-methyl-2-propyl-6-[4-(4-pyrazin-2-ylpiperazin-1-yl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.7943672
• LogD (pH = 7.4): 2.0695
• Log P: 2.670049
• 摩尔折射率: 113.9076 cm^3
• 极化性: 42.46935 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.02
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5