4-methyl-6-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 769250
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n1c(N2CCN(Cc3cnc(nc3)CCC)CC2)cc(nc1N)C
• Canonical SMILES: CCCc1ncc(cn1)CN1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H25N7/c1-3-4-15-19-10-14(11-20-15)12-23-5-7-24(8-6-23)16-9-13(2)21-17(18)22-16/h9-11H,3-8,12H2,1-2H3,(H2,18,21,22)
• InChIKey: LOFZGNADGMFTGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7312015
• LogD (pH = 7.4): 1.3431202
• Log P: 2.07934
• 摩尔折射率: 97.8816 cm^3
• 极化性: 35.83326 Å^3
• 极化表面积: 84.06 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: 1
• Log P: 1.19
• LOG S: -1.6
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5