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

• ChemBase编号: 351788
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: n1c(nc(cc1NC(C1CCN(CC1)C)C)C)N(C)C
• Canonical SMILES: CN1CCC(CC1)C(Nc1cc(C)nc(n1)N(C)C)C
• InChI: InChI=1S/C15H27N5/c1-11-10-14(18-15(16-11)19(3)4)17-12(2)13-6-8-20(5)9-7-13/h10,12-13H,6-9H2,1-5H3,(H,16,17,18)
• InChIKey: ZMTPFEINAPWHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,6-trimethyl-N4-[1-(1-methylpiperidin-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,6-trimethyl-N4-[1-(1-methylpiperidin-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,6-trimethyl-N~4~-[1-(1-methylpiperidin-4-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): -3.1344945
• LogD (pH = 7.4): -0.41931987
• Log P: 1.9391531
• 摩尔折射率: 86.8836 cm^3
• 极化性: 31.78993 Å^3
• 极化表面积: 44.29 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: 2.72
• LOG S: -2.54
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4