N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 382503
• 分子式: C10H13N7O2
• 平均质量: 263.25592
• 单一同位素质量: 263.11307269
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1[nH]nnc1
• Canonical SMILES: Cc1nc(NCCNC(=O)c2[nH]nnc2)[nH]c(=O)c1
• InChI: InChI=1S/C10H13N7O2/c1-6-4-8(18)15-10(14-6)12-3-2-11-9(19)7-5-13-17-16-7/h4-5H,2-3H2,1H3,(H,11,19)(H,13,16,17)(H2,12,14,15,18)
• InChIKey: WIXBAPRGVUIUSQ-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}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.168878
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.7051915
• LogD (pH = 7.4): -2.7036083
• Log P: -1.719103
• 摩尔折射率: 68.7282 cm^3
• 极化性: 24.26418 Å^3
• 极化表面积: 124.16 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: 4
• Log P: -1.55
• LOG S: -1.11
• 极化表面积: 128.45 Å^2
• 可自由旋转的化学键: 5