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

• ChemBase编号: 484157
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: n1c(nccc1C(C)C)NCCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCNc1nccc(n1)C(C)C
• InChI: InChI=1S/C15H21N5/c1-11(2)13-5-7-18-15(20-13)19-9-8-17-14-4-6-16-10-12(14)3/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)(H,18,19,20)
• InChIKey: VJMFTTANUOBORW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.380704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1456671
• LogD (pH = 7.4): 1.2140266
• Log P: 2.1464398
• 摩尔折射率: 83.8221 cm^3
• 极化性: 30.402998 Å^3
• 极化表面积: 62.73 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: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.33
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6