4-chloro-5-{[({3-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 533060
• 分子式: C17H25ClN4S
• 平均质量: 352.9252
• 单一同位素质量: 352.1488455
• SMILES: n1c(sc(c1Cl)CN(Cc1cc(CN(C)C)ccc1)C)N(C)C
• Canonical SMILES: CN(Cc1sc(nc1Cl)N(C)C)Cc1cccc(c1)CN(C)C
• InChI: InChI=1S/C17H25ClN4S/c1-20(2)10-13-7-6-8-14(9-13)11-22(5)12-15-16(18)19-17(23-15)21(3)4/h6-9H,10-12H2,1-5H3
• InChIKey: URTSNGSKLZSECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[({3-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-{[({3-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{[{3-[(dimethylamino)methyl]benzyl}(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4665664
• LogD (pH = 7.4): 2.3770986
• Log P: 3.9882603
• 摩尔折射率: 102.5165 cm^3
• 极化性: 38.55031 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.92
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7