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

• ChemBase编号: 765186
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: n1c(nccc1c1ncccc1)NCCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H18N6/c1-13-12-18-8-5-14(13)20-10-11-22-17-21-9-6-16(23-17)15-4-2-3-7-19-15/h2-9,12H,10-11H2,1H3,(H,18,20)(H,21,22,23)
• InChIKey: LJMKYUFBWHHLLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0198345
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.98589575
• LogD (pH = 7.4): 1.0405663
• Log P: 1.9728012
• 摩尔折射率: 92.2645 cm^3
• 极化性: 35.03293 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: 1.96
• LOG S: -2.84
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6