N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 545053
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1n(c(c(c1C)CCNC(=O)c1c(nc(nc1)C)O)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cnc(nc1O)C)C
• InChI: InChI=1S/C15H21N5O2/c1-5-20-10(3)12(9(2)19-20)6-7-16-14(21)13-8-17-11(4)18-15(13)22/h8H,5-7H2,1-4H3,(H,16,21)(H,17,18,22)
• InChIKey: NUNXLALUBLSTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9478035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6124699
• LogD (pH = 7.4): 1.6146618
• Log P: 1.6148111
• 摩尔折射率: 96.377 cm^3
• 极化性: 31.004398 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.12
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5