5-ethyl-6-methyl-N4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 570724
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: n1c(c(c(nc1N)C)CC)NCc1n[nH]c(c1)C
• Canonical SMILES: CCc1c(NCc2n[nH]c(c2)C)nc(nc1C)N
• InChI: InChI=1S/C12H18N6/c1-4-10-8(3)15-12(13)16-11(10)14-6-9-5-7(2)17-18-9/h5H,4,6H2,1-3H3,(H,17,18)(H3,13,14,15,16)
• InChIKey: FPBATIRMAPXIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-6-methyl-N4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-6-methyl-N~4~-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.484168
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.42259413
• LogD (pH = 7.4): 0.82216614
• Log P: 1.3658817
• 摩尔折射率: 75.0372 cm^3
• 极化性: 26.196087 Å^3
• 极化表面积: 92.51 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: 3
• Log P: 2.2
• LOG S: -1.95
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4