4-ethoxy-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 451292
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1c(N(Cc2n[nH]c(c2)C)C)nccc1OCC
• Canonical SMILES: CCOc1ccnc(n1)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C12H17N5O/c1-4-18-11-5-6-13-12(14-11)17(3)8-10-7-9(2)15-16-10/h5-7H,4,8H2,1-3H3,(H,15,16)
• InChIKey: FQVYWTHNZOPMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethoxy-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-ethoxy-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-ethoxy-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.482876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8952894
• LogD (pH = 7.4): 1.9392575
• Log P: 1.9398499
• 摩尔折射率: 71.5497 cm^3
• 极化性: 25.9013 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 2.21
• LOG S: -2.89
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5