5-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,2-dimethylpyrimidin-4-amine

• ChemBase编号: 529094
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(nc(ncc1CC)C)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(c1nc(C)ncc1CC)C
• InChI: InChI=1S/C14H21N5O/c1-5-11-7-15-10(2)16-14(11)19(3)8-12-6-13(9-20-4)18-17-12/h6-7H,5,8-9H2,1-4H3,(H,17,18)
• InChIKey: PXVJHTYFNBNUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,2-dimethylpyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,2-dimethylpyrimidin-4-amine
• 别名: 5-ethyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,2-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.776539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5412806
• LogD (pH = 7.4): 2.1644237
• Log P: 2.1833146
• 摩尔折射率: 80.9534 cm^3
• 极化性: 29.506401 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 1.77
• LOG S: -2.72
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6