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

• ChemBase编号: 600383
• 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)Cc2ccncc2)CC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H22N6O3/c26-16-12-25(19(28)22-16)13-17(27)23-8-3-15(4-9-23)18-21-7-10-24(18)11-14-1-5-20-6-2-14/h1-2,5-7,10,15H,3-4,8-9,11-13H2,(H,22,26,28)
• InChIKey: HSLCTTAGXOSOPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0330892
• LogD (pH = 7.4): -1.1392578
• Log P: -1.1033779
• 摩尔折射率: 100.1871 cm^3
• 极化性: 38.25519 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

Provided by Chembridge

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