N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 370514
• 分子式: C14H13N5O4
• 平均质量: 315.28412
• 单一同位素质量: 315.09675392
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1nc2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H13N5O4/c1-23-7-2-3-8-9(4-7)17-11(16-8)6-15-13(21)10-5-12(20)19-14(22)18-10/h2-5H,6H2,1H3,(H,15,21)(H,16,17)(H2,18,19,20,22)
• InChIKey: GAJMSHZQDXSWCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(5-methoxy-1H-benzimidazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.817625
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1725194
• LogD (pH = 7.4): -0.90610725
• Log P: -0.8847046
• 摩尔折射率: 79.3068 cm^3
• 极化性: 30.927942 Å^3
• 极化表面积: 125.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.07
• LOG S: -2.87
• 极化表面积: 132.73 Å^2
• 可自由旋转的化学键: 4