1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 740549
• 分子式: C17H20ClN5S
• 平均质量: 361.8922
• 单一同位素质量: 361.11279435
• SMILES: n1c2n(c(c1Cl)CN1CCN(c3c(cncc3)C)CCC1)ccs2
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C17H20ClN5S/c1-13-11-19-4-3-14(13)22-6-2-5-21(7-8-22)12-15-16(18)20-17-23(15)9-10-24-17/h3-4,9-11H,2,5-8,12H2,1H3
• InChIKey: VXACFRMGXOWBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 6-chloro-5-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25414371
• LogD (pH = 7.4): 1.5476907
• Log P: 2.572819
• 摩尔折射率: 112.097 cm^3
• 极化性: 37.38061 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.03
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3