N-(propan-2-yl)-2-(4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 447682
• 分子式: C20H30N6O2S
• 平均质量: 418.5562
• 单一同位素质量: 418.21509523
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(CC(=O)NC(C)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C20H30N6O2S/c1-15(2)21-17(27)14-24-9-7-23(8-10-24)13-16-18(19(28)25-5-3-4-6-25)22-20-26(16)11-12-29-20/h11-12,15H,3-10,13-14H2,1-2H3,(H,21,27)
• InChIKey: AFNFZPLNXYIHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-2-(4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-isopropyl-2-(4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazin-1-yl)acetamide
• 别名: N-isopropyl-2-(4-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.220179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8276455
• LogD (pH = 7.4): 0.2019299
• Log P: 0.25950816
• 摩尔折射率: 125.9944 cm^3
• 极化性: 43.439503 Å^3
• 极化表面积: 73.19 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: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.88
• 极化表面积: 73.19 Å^2
• 可自由旋转的化学键: 5