5-methyl-N4-[3-(3-methylpiperidin-1-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 545889
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: n1c(c(cnc1N)C)NCCCN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)CCCNc1nc(N)ncc1C
• InChI: InChI=1S/C14H25N5/c1-11-5-3-7-19(10-11)8-4-6-16-13-12(2)9-17-14(15)18-13/h9,11H,3-8,10H2,1-2H3,(H3,15,16,17,18)
• InChIKey: XNIZGCGQTHJELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N4-[3-(3-methylpiperidin-1-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N4-[3-(3-methylpiperidin-1-yl)propyl]pyrimidine-2,4-diamine
• 别名: 5-methyl-N~4~-[3-(3-methylpiperidin-1-yl)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.6483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.857581
• LogD (pH = 7.4): -0.55504507
• Log P: 1.7741958
• 摩尔折射率: 82.4153 cm^3
• 极化性: 29.949312 Å^3
• 极化表面积: 67.07 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: 2
• Log P: 3.05
• LOG S: -1.84
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5