methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}amine

• ChemBase编号: 728137
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN(Cc1c(nns1)C)C
• Canonical SMILES: CN(Cc1nc2c(n1C(C)C)cccc2)Cc1snnc1C
• InChI: InChI=1S/C16H21N5S/c1-11(2)21-14-8-6-5-7-13(14)17-16(21)10-20(4)9-15-12(3)18-19-22-15/h5-8,11H,9-10H2,1-4H3
• InChIKey: YFPWYKMQGHVNHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}amine
• IUPAC传统名: [(1-isopropyl-1,3-benzodiazol-2-yl)methyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• 别名: 1-(1-isopropyl-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4122462
• LogD (pH = 7.4): 2.838741
• Log P: 2.8481467
• 摩尔折射率: 90.1885 cm^3
• 极化性: 35.415417 Å^3
• 极化表面积: 46.84 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: 3.97
• LOG S: -3.88
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5