N2,N2,6-trimethyl-N4-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 680882
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: c1(nc(cc(n1)C)NCc1ncc(nc1)C)N(C)C
• Canonical SMILES: Cc1cnc(cn1)CNc1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C13H18N6/c1-9-5-12(18-13(17-9)19(3)4)16-8-11-7-14-10(2)6-15-11/h5-7H,8H2,1-4H3,(H,16,17,18)
• InChIKey: CDBNBUJJKWNIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,6-trimethyl-N4-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,6-trimethyl-N4-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,6-trimethyl-N~4~-[(5-methyl-2-pyrazinyl)methyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 18.202581
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2422761
• LogD (pH = 7.4): 0.013982603
• Log P: 0.5371415
• 摩尔折射率: 76.5638 cm^3
• 极化性: 27.670078 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.28
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4