N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 773255
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1cc2[nH]c(nc2cc1)C)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C16H17N5O3/c1-9-19-12-4-3-10(5-13(12)20-9)7-17-14(22)6-11-8-18-16(24)21(2)15(11)23/h3-5,8H,6-7H2,1-2H3,(H,17,22)(H,18,24)(H,19,20)
• InChIKey: VFERBWGORCVNCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.555398
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3399053
• LogD (pH = 7.4): -0.5940771
• Log P: -0.56120807
• 摩尔折射率: 86.1722 cm^3
• 极化性: 33.809006 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: 0.22
• LOG S: -3.08
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 4