2-(4-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 699518
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc(NC(c2n(ncc2)C)COC)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: COCC(c1ccnn1C)Nc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H21N5O2/c1-12-10-17(21-14(11-25-3)15-8-9-19-23(15)2)22-18(20-12)13-6-4-5-7-16(13)24/h4-10,14,24H,11H2,1-3H3,(H,20,21,22)
• InChIKey: ALANNXUCLRLZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.3496118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.069298
• LogD (pH = 7.4): 2.0214722
• Log P: 2.225824
• 摩尔折射率: 119.3203 cm^3
• 极化性: 36.696968 Å^3
• 极化表面积: 85.09 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.55
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6