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

• ChemBase编号: 781576
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: c1(CN(c2nc(nc(c2)C)N)C)c([nH]nc1C)C
• Canonical SMILES: Cc1nc(N)nc(c1)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C12H18N6/c1-7-5-11(15-12(13)14-7)18(4)6-10-8(2)16-17-9(10)3/h5H,6H2,1-4H3,(H,16,17)(H2,13,14,15)
• InChIKey: OIUIKRZTBGOWLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.038646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7498773
• LogD (pH = 7.4): 0.39457574
• Log P: 1.0930557
• 摩尔折射率: 74.7435 cm^3
• 极化性: 26.1924 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.0
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3