methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 661211
• 分子式: C13H18N4S2
• 平均质量: 294.43882
• 单一同位素质量: 294.0972886
• SMILES: c1(c(nns1)C)CN(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C13H18N4S2/c1-9-12(19-16-15-9)7-17(2)8-13-14-10-5-3-4-6-11(10)18-13/h3-8H2,1-2H3
• InChIKey: XDSWOUOLOJLXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: N-methyl-1-(4-methyl-1,2,3-thiadiazol-5-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.17256
• LogD (pH = 7.4): 2.6701803
• Log P: 2.6822317
• 摩尔折射率: 79.4188 cm^3
• 极化性: 29.943615 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.87
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4