N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine

• ChemBase编号: 746834
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: n1c(nc(c(c1NCc1n[nH]c(c1)COC)C)C)N(C)C
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C14H22N6O/c1-9-10(2)16-14(20(3)4)17-13(9)15-7-11-6-12(8-21-5)19-18-11/h6H,7-8H2,1-5H3,(H,18,19)(H,15,16,17)
• InChIKey: MSTKJMUWJAIRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• 别名: N~4~-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N~2~,N~2~,5,6-tetramethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 11.779559
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2340115
• LogD (pH = 7.4): 1.0856336
• Log P: 1.4544994
• 摩尔折射率: 86.4593 cm^3
• 极化性: 30.655066 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.75
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6