2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide

• ChemBase编号: 547707
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1nc(c2ccccc2)ccn1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-12-17(13(2)25-24-12)18(20)19(26)22-11-9-16-21-10-8-15(23-16)14-6-4-3-5-7-14/h3-8,10,18H,9,11,20H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: RYCYBXLCVXUBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.680482
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4579073
• LogD (pH = 7.4): 1.1197764
• Log P: 1.4128764
• 摩尔折射率: 100.76 cm^3
• 极化性: 39.515415 Å^3
• 极化表面积: 109.58 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: 3
• Log P: 0.94
• LOG S: -2.56
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 6