N4-methyl-N4-[(2-methylpyridin-4-yl)methyl]-N6-(propan-2-yl)pyrimidine-4,6-diamine

• ChemBase编号: 516071
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(cc(ncn1)NC(C)C)N(Cc1cc(ncc1)C)C
• Canonical SMILES: CC(Nc1ncnc(c1)N(Cc1ccnc(c1)C)C)C
• InChI: InChI=1S/C15H21N5/c1-11(2)19-14-8-15(18-10-17-14)20(4)9-13-5-6-16-12(3)7-13/h5-8,10-11H,9H2,1-4H3,(H,17,18,19)
• InChIKey: XWTSRWNAVOCCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-[(2-methylpyridin-4-yl)methyl]-N6-(propan-2-yl)pyrimidine-4,6-diamine
• IUPAC传统名: N6-isopropyl-N4-methyl-N4-[(2-methylpyridin-4-yl)methyl]pyrimidine-4,6-diamine
• 别名: N'-isopropyl-N-methyl-N-[(2-methylpyridin-4-yl)methyl]pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42033857
• LogD (pH = 7.4): 2.070767
• Log P: 2.2310264
• 摩尔折射率: 84.1863 cm^3
• 极化性: 30.4726 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.45
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5