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

• ChemBase编号: 853343
• 分子式: C16H22ClN5S
• 平均质量: 351.89738
• 单一同位素质量: 351.12844441
• SMILES: n1c(sc(c1Cl)CN1CCN(c2c(cncc2)C)CC1)N(C)C
• Canonical SMILES: Clc1nc(sc1CN1CCN(CC1)c1ccncc1C)N(C)C
• InChI: InChI=1S/C16H22ClN5S/c1-12-10-18-5-4-13(12)22-8-6-21(7-9-22)11-14-15(17)19-16(23-14)20(2)3/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: WZWHKQVYMNCFJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-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): 1.4610693
• LogD (pH = 7.4): 2.3958747
• Log P: 3.3563793
• 摩尔折射率: 98.7941 cm^3
• 极化性: 36.48753 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.2
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4