N-ethyl-4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 445927
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N(C/C=C/c2ccccc2)CC)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)Cn1cncn1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-2-24(10-6-9-15-7-4-3-5-8-15)19(27)16-11-21-17(23-18(16)26)12-25-14-20-13-22-25/h3-9,11,13-14H,2,10,12H2,1H3,(H,21,23,26)/b9-6+
• InChIKey: YWUNVCVACQXWQI-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-ethyl-4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.768786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8544095
• LogD (pH = 7.4): 2.854442
• Log P: 2.8546252
• 摩尔折射率: 115.7691 cm^3
• 极化性: 37.918285 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.4
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7