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

• ChemBase编号: 845186
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)Cn1ccc(=O)[nH]c1=O)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C18H21N5O3/c1-3-22(17(25)11-23-9-7-16(24)21-18(23)26)8-6-15-19-13-5-4-12(2)10-14(13)20-15/h4-5,7,9-10H,3,6,8,11H2,1-2H3,(H,19,20)(H,21,24,26)
• InChIKey: UTOFERLWVXOYMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7448435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23788352
• LogD (pH = 7.4): 0.6658245
• Log P: 0.6779177
• 摩尔折射率: 95.9055 cm^3
• 极化性: 37.48649 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.65
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 6