1-{2-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 772470
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(c2nc3c([nH]2)cccc3)C1
• Canonical SMILES: O=C(N1CC(C1)c1nc2c([nH]1)cccc2)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H17N5O3/c1-10-6-22(17(25)20-16(10)24)9-14(23)21-7-11(8-21)15-18-12-4-2-3-5-13(12)19-15/h2-6,11H,7-9H2,1H3,(H,18,19)(H,20,24,25)
• InChIKey: VIJPJVDLLUIQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.992756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20456749
• LogD (pH = 7.4): -0.020087086
• Log P: -0.01596894
• 摩尔折射率: 88.5607 cm^3
• 极化性: 35.005123 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.15
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3