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

• ChemBase编号: 604875
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: n1c(nccc1c1ccncc1)NCCNc1ncccc1C
• Canonical SMILES: Cc1cccnc1NCCNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C17H18N6/c1-13-3-2-7-19-16(13)20-11-12-22-17-21-10-6-15(23-17)14-4-8-18-9-5-14/h2-10H,11-12H2,1H3,(H,19,20)(H,21,22,23)
• InChIKey: OQPCREODVPZNAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1782465
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.90565526
• LogD (pH = 7.4): 2.0106428
• Log P: 2.1814084
• 摩尔折射率: 92.95 cm^3
• 极化性: 35.029976 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: 1.9
• LOG S: -3.39
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6