N-cyclopropyl-2-(4-{[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 480641
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c12nc(cn1ccs2)C(NC(=O)Nc1ccc(CC(=O)NC2CC2)cc1)C
• Canonical SMILES: CC(c1nc2n(c1)ccs2)NC(=O)Nc1ccc(cc1)CC(=O)NC1CC1
• InChI: InChI=1S/C19H21N5O2S/c1-12(16-11-24-8-9-27-19(24)23-16)20-18(26)22-15-4-2-13(3-5-15)10-17(25)21-14-6-7-14/h2-5,8-9,11-12,14H,6-7,10H2,1H3,(H,21,25)(H2,20,22,26)
• InChIKey: GZDALOJXLDKXMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(4-{[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(4-{[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)carbamoyl]amino}phenyl)acetamide
• 别名: N-cyclopropyl-2-[4-({[(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.501509
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.807345
• LogD (pH = 7.4): 1.8157387
• Log P: 1.8158472
• 摩尔折射率: 115.7708 cm^3
• 极化性: 39.14147 Å^3
• 极化表面积: 87.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.98
• LOG S: -3.69
• 极化表面积: 87.53 Å^2
• 可自由旋转的化学键: 6