(5S)-5-(3-oxo-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)imidazolidine-2,4-dione

• ChemBase编号: 700381
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CC[C@H]1C(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(=O)[C@@H](N1)CCC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-15(7-6-13-17(25)22-18(26)21-13)23-9-8-12-14(10-23)20-16(19-12)11-4-2-1-3-5-11/h1-5,13H,6-10H2,(H,19,20)(H2,21,22,25,26)/t13-/m0/s1
• InChIKey: PSEXQPWMPFHAAS-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-(3-oxo-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-(3-oxo-3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)imidazolidine-2,4-dione
• 别名: (5S)-5-[3-oxo-3-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.634104
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.386514
• LogD (pH = 7.4): -0.15726636
• Log P: -0.15076402
• 摩尔折射率: 103.3903 cm^3
• 极化性: 36.1774 Å^3
• 极化表面积: 107.19 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: 3
• Log P: -0.08
• LOG S: -3.02
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4