[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(4-phenyl-1,3-thiazol-5-yl)methyl]amine

• ChemBase编号: 843004
• 分子式: C20H20N4S
• 平均质量: 348.4646
• 单一同位素质量: 348.14086766
• SMILES: n1c2c([nH]c1CNCc1c(ncs1)c1ccccc1)c(c(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CNCc1scnc1c1ccccc1
• InChI: InChI=1S/C20H20N4S/c1-13-8-9-16-19(14(13)2)24-18(23-16)11-21-10-17-20(22-12-25-17)15-6-4-3-5-7-15/h3-9,12,21H,10-11H2,1-2H3,(H,23,24)
• InChIKey: QGYACGDEAIYCPO-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-phenyl-1,3-thiazol-5-yl)methyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][(4-phenyl-1,3-thiazol-5-yl)methyl]amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 12.079148
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.764268
• LogD (pH = 7.4): 4.2457037
• Log P: 4.466643
• 摩尔折射率: 101.9952 cm^3
• 极化性: 41.777245 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -3.44
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5