N1-(3-methylpyridin-4-yl)-N2-[4-(pyridin-3-yl)pyrimidin-2-yl]ethane-1,2-diamine

• ChemBase编号: 694922
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: n1c(nccc1c1cnccc1)NCCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N6/c1-13-11-19-7-4-15(13)20-9-10-22-17-21-8-5-16(23-17)14-3-2-6-18-12-14/h2-8,11-12H,9-10H2,1H3,(H,19,20)(H,21,22,23)
• InChIKey: JOAJKNHIMXLOEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(3-methylpyridin-4-yl)-N2-[4-(pyridin-3-yl)pyrimidin-2-yl]ethane-1,2-diamine
• IUPAC传统名: N1-(3-methylpyridin-4-yl)-N2-[4-(pyridin-3-yl)pyrimidin-2-yl]ethane-1,2-diamine
• 别名: (3-methyl-4-pyridinyl)(2-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}ethyl)amine

理论计算性质

JChem

• Acid pKa: 15.150477
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5756617
• LogD (pH = 7.4): 0.65439975
• Log P: 1.5869508
• 摩尔折射率: 92.6365 cm^3
• 极化性: 35.027866 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.84
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6