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

• ChemBase编号: 473952
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C16H17N5O3/c1-9-7-21(16(24)20-15(9)23)8-14(22)17-6-11-3-4-12-13(5-11)19-10(2)18-12/h3-5,7H,6,8H2,1-2H3,(H,17,22)(H,18,19)(H,20,23,24)
• InChIKey: ZWIBXFNTQAJWHM-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-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.000436
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9862586
• LogD (pH = 7.4): -0.24119683
• Log P: -0.20755166
• 摩尔折射率: 85.9904 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: -0.32
• LOG S: -2.62
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 4