(1-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

• ChemBase编号: 463440
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(c(n2c(n1)scc2)CN1C(C=CC1)CO)C(=O)N1CCN(CCC1)C
• Canonical SMILES: OCC1C=CCN1Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C18H25N5O2S/c1-20-5-3-7-21(9-8-20)17(25)16-15(23-10-11-26-18(23)19-16)12-22-6-2-4-14(22)13-24/h2,4,10-11,14,24H,3,5-9,12-13H2,1H3
• InChIKey: LGJAXSXHVMZHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol
• IUPAC传统名: (1-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,5-dihydropyrrol-2-yl)methanol
• 别名: [1-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol

理论计算性质

Provided by Chembridge

• LOG S: -2.71
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.9

JChem

• 摩尔折射率: 115.66 cm^3
• 极化性: 38.91651 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.069221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1123545
• LogD (pH = 7.4): -0.52354443
• Log P: -0.02907351