[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl})amine

• ChemBase编号: 360235
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c1(c(snn1)CNCc1nc2c([nH]1)c(c(cc2)C)C)C(C)C
• Canonical SMILES: CC(c1nnsc1CNCc1nc2c([nH]1)c(C)c(cc2)C)C
• InChI: InChI=1S/C16H21N5S/c1-9(2)15-13(22-21-20-15)7-17-8-14-18-12-6-5-10(3)11(4)16(12)19-14/h5-6,9,17H,7-8H2,1-4H3,(H,18,19)
• InChIKey: OBXDTZGRBAEVNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl})amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 12.079144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7937725
• LogD (pH = 7.4): 3.6958072
• Log P: 3.7384045
• 摩尔折射率: 90.1135 cm^3
• 极化性: 35.338413 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.1
• LOG S: -2.28
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5