(2,1,3-benzothiadiazol-4-ylmethyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 590469
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: c12c(CN(C(Cc3nccc(c3)C)C)C)cccc2nsn1
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1cccc2c1nsn2
• InChI: InChI=1S/C17H20N4S/c1-12-7-8-18-15(9-12)10-13(2)21(3)11-14-5-4-6-16-17(14)20-22-19-16/h4-9,13H,10-11H2,1-3H3
• InChIKey: JXPLUEHVHASPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-4-ylmethyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: (2,1,3-benzothiadiazol-4-ylmethyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: (2,1,3-benzothiadiazol-4-ylmethyl)methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44459784
• LogD (pH = 7.4): 1.8980465
• Log P: 3.8135533
• 摩尔折射率: 91.176 cm^3
• 极化性: 35.921833 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -1.92
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5