N-ethyl-N-methyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-amine

• ChemBase编号: 348981
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1c(N2CCN(Cc3ncccc3)CC2)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C17H24N6/c1-3-21(2)16-7-9-19-17(20-16)23-12-10-22(11-13-23)14-15-6-4-5-8-18-15/h4-9H,3,10-14H2,1-2H3
• InChIKey: YMCKDEXCQVSODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-amine
• 别名: N-ethyl-N-methyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.97003585
• LogD (pH = 7.4): 2.2835293
• Log P: 2.3312669
• 摩尔折射率: 94.5712 cm^3
• 极化性: 35.035942 Å^3
• 极化表面积: 48.39 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: 0
• Log P: 1.54
• LOG S: -0.49
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5