methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl][1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 448786
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(nc2c(n1C)cccc2)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(Cc1nc2c(n1C)cccc2)C)C
• InChI: InChI=1S/C19H24N4/c1-14-9-10-20-16(11-14)12-15(2)22(3)13-19-21-17-7-5-6-8-18(17)23(19)4/h5-11,15H,12-13H2,1-4H3
• InChIKey: UTUHMYWCJVXBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl][1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl][1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-(4-methylpyridin-2-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8804682
• LogD (pH = 7.4): 2.6566942
• Log P: 3.253025
• 摩尔折射率: 93.8278 cm^3
• 极化性: 37.5916 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.82
• LOG S: -1.55
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5