N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 597827
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C15H20N6O3/c1-10-7-14(22)18-13(17-10)4-5-16-15(23)12-9-21(20-19-12)8-11-3-2-6-24-11/h7,9,11H,2-6,8H2,1H3,(H,16,23)(H,17,18,22)
• InChIKey: ZLVLOHZMBYUASB-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)ethyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.245582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.46976045
• LogD (pH = 7.4): -0.47513145
• Log P: -0.46968374
• 摩尔折射率: 98.4853 cm^3
• 极化性: 32.17759 Å^3
• 极化表面积: 110.5 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: 6
• 质子供体: 2
• Log P: -1.83
• LOG S: -1.37
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 6