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

• ChemBase编号: 657301
• 分子式: C16H19N5S2
• 平均质量: 345.48556
• 单一同位素质量: 345.10818763
• SMILES: c1(ncc(s1)CN(Cc1cc2c(nsn2)cc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H19N5S2/c1-20(10-12-4-5-14-15(8-12)19-23-18-14)11-13-9-17-16(22-13)21-6-2-3-7-21/h4-5,8-9H,2-3,6-7,10-11H2,1H3
• InChIKey: URUOUDASWBXRBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)methyl[(2-pyrrolidin-1-yl-1,3-thiazol-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): 1.6321839
• LogD (pH = 7.4): 3.3246353
• Log P: 3.7720683
• 摩尔折射率: 96.1311 cm^3
• 极化性: 36.97646 Å^3
• 极化表面积: 45.15 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: 2.13
• LOG S: -2.53
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5