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

• ChemBase编号: 368561
• 分子式: C14H17ClN6S
• 平均质量: 336.84298
• 单一同位素质量: 336.09239325
• SMILES: c1(c(nc(s1)N(C)C)Cl)c1n(ccn1)CCCn1cncc1
• Canonical SMILES: Clc1nc(sc1c1nccn1CCCn1cncc1)N(C)C
• InChI: InChI=1S/C14H17ClN6S/c1-19(2)14-18-12(15)11(22-14)13-17-5-9-21(13)7-3-6-20-8-4-16-10-20/h4-5,8-10H,3,6-7H2,1-2H3
• InChIKey: NSTDRKMRMSDWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-{1-[3-(imidazol-1-yl)propyl]imidazol-2-yl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{1-[3-(1H-imidazol-1-yl)propyl]-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): 1.6594298
• LogD (pH = 7.4): 2.2711341
• Log P: 2.3421233
• 摩尔折射率: 100.5775 cm^3
• 极化性: 33.787823 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 0.09
• LOG S: -3.04
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6