1-(2-oxo-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 637481
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H22N6O3/c26-16-12-25(19(28)22-16)13-17(27)23-8-4-14(5-9-23)18-21-7-10-24(18)11-15-3-1-2-6-20-15/h1-3,6-7,10,14H,4-5,8-9,11-13H2,(H,22,26,28)
• InChIKey: PVEVDYUWKDZGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(2-oxo-2-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione
• 别名: 1-(2-oxo-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione

理论计算性质

Provided by Chembridge

• LOG S: -1.08
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -1.08

JChem

• 摩尔折射率: 99.6649 cm^3
• 极化性: 38.2576 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.617943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7760923
• LogD (pH = 7.4): -1.0533998
• Log P: -1.021906