N4-ethyl-N2-methyl-N2-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 789224
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c1(c(n(nc1C)C)C)CN(c1nc(ccn1)NCC)C
• Canonical SMILES: CCNc1ccnc(n1)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C14H22N6/c1-6-15-13-7-8-16-14(17-13)19(4)9-12-10(2)18-20(5)11(12)3/h7-8H,6,9H2,1-5H3,(H,15,16,17)
• InChIKey: UKMHUIUCIYSEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-methyl-N2-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-methyl-N2-[(trimethylpyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-methyl-N~2~-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]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): 0.52943027
• LogD (pH = 7.4): 1.5957047
• Log P: 1.7438736
• 摩尔折射率: 95.61 cm^3
• 极化性: 29.865889 Å^3
• 极化表面积: 58.87 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: 2.25
• LOG S: -3.13
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5