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

• ChemBase编号: 489445
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: n1c(cc(nc1N)C(C)C)N(Cc1cc(ncc1)C)C
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N(Cc1ccnc(c1)C)C
• InChI: InChI=1S/C15H21N5/c1-10(2)13-8-14(19-15(16)18-13)20(4)9-12-5-6-17-11(3)7-12/h5-8,10H,9H2,1-4H3,(H2,16,18,19)
• InChIKey: BQCYKWLQIRHJHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.970686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46653712
• LogD (pH = 7.4): 2.1473656
• Log P: 2.61516
• 摩尔折射率: 82.9509 cm^3
• 极化性: 30.3979 Å^3
• 极化表面积: 67.93 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -1.83
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4