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

• ChemBase编号: 315298
• 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)NCCCNc2cnccc2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C18H19N5O3/c24-16-12-23(18(26)22-16)15-6-4-13(5-7-15)17(25)21-10-2-9-20-14-3-1-8-19-11-14/h1,3-8,11,20H,2,9-10,12H2,(H,21,25)(H,22,24,26)
• InChIKey: CXGMQABXAMAFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[3-(pyridin-3-ylamino)propyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[3-(3-pyridinylamino)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.0646515
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6867991
• LogD (pH = 7.4): -0.39306808
• Log P: -0.37748328
• 摩尔折射率: 96.6868 cm^3
• 极化性: 35.76601 Å^3
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.01
• LOG S: -2.22
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 7