5-ethyl-5-(1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 793637
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2cc3c(n(cn3)C)nc2)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C18H22N6O3/c1-3-18(16(26)21-17(27)22-18)12-4-6-24(7-5-12)15(25)11-8-13-14(19-9-11)23(2)10-20-13/h8-10,12H,3-7H2,1-2H3,(H2,21,22,26,27)
• InChIKey: KMZLRFXZKNXNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-(1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-(1-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.167437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.055220425
• LogD (pH = 7.4): -0.05551466
• Log P: -0.05477637
• 摩尔折射率: 96.8424 cm^3
• 极化性: 37.136913 Å^3
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.18
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 3