N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 621641
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(n(nc1C)CCNC(=O)c1c(nc(nc1)c1ccc(cc1)C)O)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C18H20N6O2/c1-11-4-6-14(7-5-11)16-20-10-15(18(26)22-16)17(25)19-8-9-24-13(3)21-12(2)23-24/h4-7,10H,8-9H2,1-3H3,(H,19,25)(H,20,22,26)
• InChIKey: IPKUCJOCNQIXKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.795923
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.126753
• LogD (pH = 7.4): 3.1275055
• Log P: 3.127687
• 摩尔折射率: 120.6757 cm^3
• 极化性: 36.76728 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.04
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5