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

• ChemBase编号: 495663
• 分子式: C15H22ClN5S
• 平均质量: 339.88668
• 单一同位素质量: 339.12844441
• SMILES: c1(c(nc(s1)N(C)C)Cl)c1n(ccn1)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C15H22ClN5S/c1-19(2)15-18-13(16)12(22-15)14-17-7-10-21(14)9-6-11-5-4-8-20(11)3/h7,10-11H,4-6,8-9H2,1-3H3
• InChIKey: QONBFNJQULUXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazol-2-yl}-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-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): -0.627595
• LogD (pH = 7.4): 0.43415573
• Log P: 2.9194055
• 摩尔折射率: 103.8673 cm^3
• 极化性: 35.5939 Å^3
• 极化表面积: 37.19 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: 0.79
• LOG S: -1.34
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5