4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}benzamide

• ChemBase编号: 636246
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCNc2ncccc2C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C18H19N5O3/c1-12-3-2-8-19-16(12)20-9-10-21-17(25)13-4-6-14(7-5-13)23-11-15(24)22-18(23)26/h2-8H,9-11H2,1H3,(H,19,20)(H,21,25)(H,22,24,26)
• InChIKey: FKWZGQDDAIBXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.069218
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.58252937
• LogD (pH = 7.4): 0.4907695
• Log P: 0.5848755
• 摩尔折射率: 97.1761 cm^3
• 极化性: 35.691803 Å^3
• 极化表面积: 103.43 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: 3
• Log P: 0.56
• LOG S: -2.25
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 6