N4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 731997
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1(ncc(c1)CNc1nc(nc(c1)C)N)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C16H18N6O/c1-11-7-15(21-16(17)20-11)18-8-12-9-19-22(10-12)13-5-3-4-6-14(13)23-2/h3-7,9-10H,8H2,1-2H3,(H3,17,18,20,21)
• InChIKey: BYILHNARMCWADV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.040157
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10612168
• LogD (pH = 7.4): 0.98277074
• Log P: 1.7508217
• 摩尔折射率: 91.905 cm^3
• 极化性: 33.60765 Å^3
• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -2.64
• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 5