4-chloro-5-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 707121
• 分子式: C14H22ClN5OS
• 平均质量: 343.87538
• 单一同位素质量: 343.12335903
• SMILES: n1c(sc(c1Cl)CN(Cc1cn(nc1)C)CCOC)N(C)C
• Canonical SMILES: COCCN(Cc1sc(nc1Cl)N(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C14H22ClN5OS/c1-18(2)14-17-13(15)12(22-14)10-20(5-6-21-4)9-11-7-16-19(3)8-11/h7-8H,5-6,9-10H2,1-4H3
• InChIKey: XBLPSNHELNZKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-{[(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6873806
• LogD (pH = 7.4): 2.403784
• Log P: 2.4277482
• 摩尔折射率: 103.9207 cm^3
• 极化性: 34.513275 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.19
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8