N-ethyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

• ChemBase编号: 466386
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1c(N2CCN(Cc3ncccc3C)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H24N6/c1-3-18-16-6-8-20-17(21-16)23-11-9-22(10-12-23)13-15-14(2)5-4-7-19-15/h4-8H,3,9-13H2,1-2H3,(H,18,20,21)
• InChIKey: DJPOCIYDTDQYFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• 别名: N-ethyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.57474566
• LogD (pH = 7.4): 2.1382241
• Log P: 2.2094226
• 摩尔折射率: 95.3776 cm^3
• 极化性: 34.95952 Å^3
• 极化表面积: 57.18 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -0.79
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5