5-{2-[4-(2-methoxynaphthalen-1-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 688029
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(nnn(c1)CCc1c(=O)[nH]c(=O)[nH]c1)c1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1c1nnn(c1)CCc1c[nH]c(=O)[nH]c1=O)cccc2
• InChI: InChI=1S/C19H17N5O3/c1-27-16-7-6-12-4-2-3-5-14(12)17(16)15-11-24(23-22-15)9-8-13-10-20-19(26)21-18(13)25/h2-7,10-11H,8-9H2,1H3,(H2,20,21,25,26)
• InChIKey: MALXEDGUAJXGHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(2-methoxynaphthalen-1-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(2-methoxynaphthalen-1-yl)-1,2,3-triazol-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(2-methoxy-1-naphthyl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.01204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9518238
• LogD (pH = 7.4): 1.9507902
• Log P: 1.9518378
• 摩尔折射率: 109.5908 cm^3
• 极化性: 39.65312 Å^3
• 极化表面积: 98.14 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: 2
• Log P: 2.05
• LOG S: -3.6
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 5