[(3,5-dichloropyridin-4-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 553663
• 分子式: C13H15Cl2N3S
• 平均质量: 316.2493
• 单一同位素质量: 315.03637386
• SMILES: c1(CN(CCc2c(ncs2)C)C)c(Cl)cncc1Cl
• Canonical SMILES: CN(Cc1c(Cl)cncc1Cl)CCc1scnc1C
• InChI: InChI=1S/C13H15Cl2N3S/c1-9-13(19-8-17-9)3-4-18(2)7-10-11(14)5-16-6-12(10)15/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: UZZLDQYVROOOBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dichloropyridin-4-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: [(3,5-dichloropyridin-4-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-[(3,5-dichloropyridin-4-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4248598
• LogD (pH = 7.4): 2.720893
• Log P: 2.8407962
• 摩尔折射率: 81.1154 cm^3
• 极化性: 31.189322 Å^3
• 极化表面积: 29.02 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: 2.97
• LOG S: -3.04
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5