N-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 643244
• 分子式: C16H20ClN5S
• 平均质量: 349.8815
• 单一同位素质量: 349.11279435
• SMILES: c1(n2c(nc1Cl)scc2)CN(Cc1c(n(nc1C)C)C)C1CC1
• Canonical SMILES: Cc1nn(c(c1CN(C1CC1)Cc1c(Cl)nc2n1ccs2)C)C
• InChI: InChI=1S/C16H20ClN5S/c1-10-13(11(2)20(3)19-10)8-21(12-4-5-12)9-14-15(17)18-16-22(14)6-7-23-16/h6-7,12H,4-5,8-9H2,1-3H3
• InChIKey: FMODIGVSZOCKHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6755513
• LogD (pH = 7.4): 2.40297
• Log P: 2.4276998
• 摩尔折射率: 118.2671 cm^3
• 极化性: 35.641926 Å^3
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.96
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 5