N4,N4,5-trimethyl-N2-[2-methyl-1-(pyridin-2-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 417079
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1c(c(cnc1NC(c1ncccc1)C(C)C)C)N(C)C
• Canonical SMILES: CC(C(c1ccccn1)Nc1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C16H23N5/c1-11(2)14(13-8-6-7-9-17-13)19-16-18-10-12(3)15(20-16)21(4)5/h6-11,14H,1-5H3,(H,18,19,20)
• InChIKey: XGFPRCMJNBFRCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[2-methyl-1-(pyridin-2-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[2-methyl-1-(pyridin-2-yl)propyl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-(2-methyl-1-pyridin-2-ylpropyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.065034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3308234
• LogD (pH = 7.4): 3.3560925
• Log P: 3.4617543
• 摩尔折射率: 88.0684 cm^3
• 极化性: 32.32 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: 3.09
• LOG S: -2.62
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5