(2,1,3-benzothiadiazol-5-ylmethyl)[(2-methoxypyrimidin-5-yl)methyl]methylamine

• ChemBase编号: 354553
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c12c(nsn1)ccc(c2)CN(Cc1cnc(nc1)OC)C
• Canonical SMILES: COc1ncc(cn1)CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C14H15N5OS/c1-19(9-11-6-15-14(20-2)16-7-11)8-10-3-4-12-13(5-10)18-21-17-12/h3-7H,8-9H2,1-2H3
• InChIKey: MRTNGSLKXBGTTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)[(2-methoxypyrimidin-5-yl)methyl]methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)[(2-methoxypyrimidin-5-yl)methyl]methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)[(2-methoxypyrimidin-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4427889
• LogD (pH = 7.4): 2.0566313
• Log P: 2.3803492
• 摩尔折射率: 82.7692 cm^3
• 极化性: 32.16687 Å^3
• 极化表面积: 64.03 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: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.16
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 5