5-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 322989
• 分子式: C22H22ClN5O3S
• 平均质量: 471.95978
• 单一同位素质量: 471.11318827
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nc3n(c2)cc(cc3)Cl)CC1)C)Cc1cscc1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C22H22ClN5O3S/c1-22(20(30)28(21(31)25-22)10-14-6-9-32-13-14)15-4-7-26(8-5-15)19(29)17-12-27-11-16(23)2-3-18(27)24-17/h2-3,6,9,11-13,15H,4-5,7-8,10H2,1H3,(H,25,31)
• InChIKey: OVWVLYBTIZKNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-piperidinyl}-5-methyl-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.119063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2635448
• LogD (pH = 7.4): 2.2676318
• Log P: 2.2677672
• 摩尔折射率: 121.6418 cm^3
• 极化性: 45.749073 Å^3
• 极化表面积: 87.02 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -6.71
• 极化表面积: 87.02 Å^2
• 可自由旋转的化学键: 4