3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 321581
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c12n(cc(n1)CCNC(=O)Nc1c(CN3CCOCC3)cccc1)ccs2
• Canonical SMILES: O=C(Nc1ccccc1CN1CCOCC1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C19H23N5O2S/c25-18(20-6-5-16-14-24-9-12-27-19(24)21-16)22-17-4-2-1-3-15(17)13-23-7-10-26-11-8-23/h1-4,9,12,14H,5-8,10-11,13H2,(H2,20,22,25)
• InChIKey: NURUVKLURIFJTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-N'-[2-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.111804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8771792
• LogD (pH = 7.4): 1.6592531
• Log P: 1.6869457
• 摩尔折射率: 118.3558 cm^3
• 极化性: 40.13586 Å^3
• 极化表面积: 70.9 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.99
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 6