N,N-dimethyl-5-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 401847
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(ncc(CN2CCN(Cc3ncccc3)CC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C17H24N6/c1-21(2)17-19-11-15(12-20-17)13-22-7-9-23(10-8-22)14-16-5-3-4-6-18-16/h3-6,11-12H,7-10,13-14H2,1-2H3
• InChIKey: RURFJMAEJKHMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.27619866
• LogD (pH = 7.4): 1.0753961
• Log P: 1.2133542
• 摩尔折射率: 93.6232 cm^3
• 极化性: 35.427204 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: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: 0.51
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5