3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]benzamide

• ChemBase编号: 356665
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)c1cc(Cn2nc(cc2C)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H19N5O3/c1-11-6-12(2)23(22-11)10-13-4-3-5-14(7-13)16(24)19-8-15-9-20-18(26)21-17(15)25/h3-7,9H,8,10H2,1-2H3,(H,19,24)(H2,20,21,25,26)
• InChIKey: HNGQLOWZULCODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]benzamide
• IUPAC传统名: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]benzamide
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.669149
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.30609524
• LogD (pH = 7.4): 0.30655333
• Log P: 0.30889225
• 摩尔折射率: 107.1301 cm^3
• 极化性: 35.554447 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.62
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 5