(2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 611872
• 分子式: C20H19N5S
• 平均质量: 361.46336
• 单一同位素质量: 361.13611663
• SMILES: c12c(nsn1)ccc(c2)CN(Cc1cnc(nc1)c1cc(ccc1)C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C20H19N5S/c1-14-4-3-5-17(8-14)20-21-10-16(11-22-20)13-25(2)12-15-6-7-18-19(9-15)24-26-23-18/h3-11H,12-13H2,1-2H3
• InChIKey: DXTVNTSXQMJIGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)methyl{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7252889
• LogD (pH = 7.4): 4.352113
• Log P: 4.68777
• 摩尔折射率: 116.8123 cm^3
• 极化性: 41.714825 Å^3
• 极化表面积: 54.8 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: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.01
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5