N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 551934
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: O=C(N(Cc1nc2c([nH]1)c(C)ccc2)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H19N5O3/c1-10-5-4-6-12-15(10)19-13(18-12)8-21(3)14(23)9-22-7-11(2)16(24)20-17(22)25/h4-7H,8-9H2,1-3H3,(H,18,19)(H,20,24,25)
• InChIKey: ZZDDAXLZKLRZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-methyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.995367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13260671
• LogD (pH = 7.4): 0.4716009
• Log P: 0.47964752
• 摩尔折射率: 90.8146 cm^3
• 极化性: 35.649376 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 0.86
• LOG S: -2.42
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4