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

• ChemBase编号: 784757
• 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(C)C)C)N1CCC(N2CCN(c3nccnc3)CC2)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCC(CC1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C21H31N7/c1-16(2)19-14-20(25-17(3)24-19)27-8-4-18(5-9-27)26-10-12-28(13-11-26)21-15-22-6-7-23-21/h6-7,14-16,18H,4-5,8-13H2,1-3H3
• InChIKey: UDQXXHOYFIPWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(propan-2-yl)-6-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-isopropyl-2-methyl-6-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 4-isopropyl-2-methyl-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): -0.56284857
• LogD (pH = 7.4): 2.2083075
• Log P: 2.7864714
• 摩尔折射率: 113.8811 cm^3
• 极化性: 42.468826 Å^3
• 极化表面积: 61.28 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: 2.22
• LOG S: -2.87
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4