6-[3-methyl-1-(naphthalen-1-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 485695
• 分子式: C17H13N5O2
• 平均质量: 319.31742
• 单一同位素质量: 319.10692468
• SMILES: c1(n(nc(n1)C)c1c2c(ccc1)cccc2)c1cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)c1nc(nn1c1cccc2c1cccc2)C
• InChI: InChI=1S/C17H13N5O2/c1-10-18-16(13-9-15(23)20-17(24)19-13)22(21-10)14-8-4-6-11-5-2-3-7-12(11)14/h2-9H,1H3,(H2,19,20,23,24)
• InChIKey: OEWJJIWMIQPZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-methyl-1-(naphthalen-1-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[5-methyl-2-(naphthalen-1-yl)-1,2,4-triazol-3-yl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[3-methyl-1-(1-naphthyl)-1H-1,2,4-triazol-5-yl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.4656315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6504837
• LogD (pH = 7.4): 1.6468459
• Log P: 1.6505316
• 摩尔折射率: 89.74 cm^3
• 极化性: 34.670944 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.64
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 2