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

• ChemBase编号: 532212
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1c(cc(nc1N)C(C)C)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C16H23N5/c1-10(2)14-8-15(20-16(17)19-14)21(5)9-13-7-11(3)6-12(4)18-13/h6-8,10H,9H2,1-5H3,(H2,17,19,20)
• InChIKey: VHLKCDAPFJMZHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.968376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.129614
• LogD (pH = 7.4): 2.7533433
• Log P: 3.2100534
• 摩尔折射率: 87.4699 cm^3
• 极化性: 32.162735 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: 3.35
• LOG S: -2.4
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4