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

• ChemBase编号: 500319
• 分子式: C17H22ClN5S
• 平均质量: 363.90808
• 单一同位素质量: 363.12844441
• SMILES: n1c(sc(c1Cl)CN(CCc1nc2c([nH]1)cccc2C)C)N(C)C
• Canonical SMILES: CN(Cc1sc(nc1Cl)N(C)C)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H22ClN5S/c1-11-6-5-7-12-15(11)20-14(19-12)8-9-23(4)10-13-16(18)21-17(24-13)22(2)3/h5-7H,8-10H2,1-4H3,(H,19,20)
• InChIKey: GVWVNGQUVRZHHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.918278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9426963
• LogD (pH = 7.4): 3.8849692
• Log P: 4.1567225
• 摩尔折射率: 101.9519 cm^3
• 极化性: 39.346657 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.43
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6