N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 408005
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H17N7O2/c1-11-9-14(24)20-16(19-11)18-8-7-17-15(25)13-10-23(22-21-13)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,17,25)(H2,18,19,20,24)
• InChIKey: VKMMXGDUZBEYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.100659
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.636205
• LogD (pH = 7.4): 0.6531004
• Log P: 0.6610495
• 摩尔折射率: 93.153 cm^3
• 极化性: 34.40099 Å^3
• 极化表面积: 113.3 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: 0.02
• LOG S: -3.0
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 6