5-ethyl-N4-methyl-N4-[(3-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 701277
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: n1c(N(Cc2c(n[nH]c2)C)C)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N(Cc1c[nH]nc1C)C)N
• InChI: InChI=1S/C12H18N6/c1-4-9-5-14-12(13)16-11(9)18(3)7-10-6-15-17-8(10)2/h5-6H,4,7H2,1-3H3,(H,15,17)(H2,13,14,16)
• InChIKey: YUIHWQBWCYGUGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.936479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5036091
• LogD (pH = 7.4): 1.5698578
• Log P: 1.7201142
• 摩尔折射率: 74.6445 cm^3
• 极化性: 26.2702 Å^3
• 极化表面积: 83.72 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: 2
• Log P: 2.14
• LOG S: -1.95
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4