6-chloro-N,N-dimethyl-3-({[2-(methylsulfanyl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 556006
• 分子式: C14H19ClN4OS
• 平均质量: 326.84486
• 单一同位素质量: 326.09680993
• SMILES: c1(nc2n(c1CNCCSC)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: CSCCNCc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C
• InChI: InChI=1S/C14H19ClN4OS/c1-18(2)14(20)13-11(8-16-6-7-21-3)19-9-10(15)4-5-12(19)17-13/h4-5,9,16H,6-8H2,1-3H3
• InChIKey: CWACGAGOABNZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-({[2-(methylsulfanyl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-({[2-(methylsulfanyl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-({[2-(methylthio)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3688531
• LogD (pH = 7.4): 0.34443775
• Log P: 1.3181559
• 摩尔折射率: 89.4924 cm^3
• 极化性: 33.656975 Å^3
• 极化表面积: 49.64 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: 1
• Log P: 0.89
• LOG S: -3.5
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5