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

• ChemBase编号: 527817
• 分子式: C14H16ClN5S2
• 平均质量: 353.89334
• 单一同位素质量: 353.05356522
• SMILES: c1(sc(nc1)N(C)C)c1n(ccn1)CCc1sc(c(n1)C)Cl
• Canonical SMILES: CN(c1ncc(s1)c1nccn1CCc1nc(c(s1)Cl)C)C
• InChI: InChI=1S/C14H16ClN5S2/c1-9-12(15)22-11(18-9)4-6-20-7-5-16-13(20)10-8-17-14(21-10)19(2)3/h5,7-8H,4,6H2,1-3H3
• InChIKey: ITNKYTQZFKIUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]imidazol-2-yl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}-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): 2.9360507
• LogD (pH = 7.4): 3.142289
• Log P: 3.1458707
• 摩尔折射率: 100.3091 cm^3
• 极化性: 34.66738 Å^3
• 极化表面积: 46.84 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: 2.07
• LOG S: -3.55
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5