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

• ChemBase编号: 692982
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(c(c(nc1N)CC)C)NCc1c([nH]nc1C)C
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H20N6/c1-5-11-7(2)12(17-13(14)16-11)15-6-10-8(3)18-19-9(10)4/h5-6H2,1-4H3,(H,18,19)(H3,14,15,16,17)
• InChIKey: SMCMPZHTBXGUFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.044899
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.08232634
• LogD (pH = 7.4): 1.2057757
• Log P: 1.6717472
• 摩尔折射率: 80.1768 cm^3
• 极化性: 27.954332 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: 2.66
• LOG S: -2.52
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4