N2,N2,6-trimethyl-N4-[2-(3-methylpiperidin-1-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 487591
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: c1(nc(cc(n1)C)NCCN1CC(CCC1)C)N(C)C
• Canonical SMILES: CC1CCCN(C1)CCNc1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C15H27N5/c1-12-6-5-8-20(11-12)9-7-16-14-10-13(2)17-15(18-14)19(3)4/h10,12H,5-9,11H2,1-4H3,(H,16,17,18)
• InChIKey: OZMQUEHKMVWMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,6-trimethyl-N4-[2-(3-methylpiperidin-1-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,6-trimethyl-N4-[2-(3-methylpiperidin-1-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,6-trimethyl-N~4~-[2-(3-methylpiperidin-1-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3524408
• LogD (pH = 7.4): 0.46022472
• Log P: 2.2691545
• 摩尔折射率: 86.8284 cm^3
• 极化性: 31.789984 Å^3
• 极化表面积: 44.29 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: 3.72
• LOG S: -3.39
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5