[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 465467
• 分子式: C16H19N3S
• 平均质量: 285.40716
• 单一同位素质量: 285.12996862
• SMILES: n1c2c([nH]c1CNCc1c(ccs1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1ccsc1CNCc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C16H19N3S/c1-10-4-5-13-16(12(10)3)19-15(18-13)9-17-8-14-11(2)6-7-20-14/h4-7,17H,8-9H2,1-3H3,(H,18,19)
• InChIKey: KTNMJQIGBSNCTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.079153
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1293092
• LogD (pH = 7.4): 3.730524
• Log P: 4.068638
• 摩尔折射率: 84.1696 cm^3
• 极化性: 33.405704 Å^3
• 极化表面积: 40.71 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: 2
• 质子供体: 2
• Log P: 3.13
• LOG S: -2.95
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 4