2-methyl-4-propyl-6-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 732491
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(nc(nc(c1)CCC)C)N1CCN(Cc2cncnc2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCN(CC1)Cc1cncnc1
• InChI: InChI=1S/C17H24N6/c1-3-4-16-9-17(21-14(2)20-16)23-7-5-22(6-8-23)12-15-10-18-13-19-11-15/h9-11,13H,3-8,12H2,1-2H3
• InChIKey: YVMFYNHNQUXSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-propyl-6-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 2-methyl-4-propyl-6-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyrimidine
• 别名: 2-methyl-4-propyl-6-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.06350578
• LogD (pH = 7.4): 2.0460038
• Log P: 2.1928945
• 摩尔折射率: 93.2352 cm^3
• 极化性: 34.691067 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.5
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5