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

• ChemBase编号: 418916
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(nc2c(n1C)cccc2)CN(C(Cc1ncccc1)C)C
• Canonical SMILES: CN(C(Cc1ccccn1)C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H22N4/c1-14(12-15-8-6-7-11-19-15)21(2)13-18-20-16-9-4-5-10-17(16)22(18)3/h4-11,14H,12-13H2,1-3H3
• InChIKey: GBYUCTNYSUYQPC-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-(pyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl][1-(pyridin-2-yl)propan-2-yl]amine
• 别名: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-pyridin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41116697
• LogD (pH = 7.4): 2.1560924
• Log P: 2.7396035
• 摩尔折射率: 88.7866 cm^3
• 极化性: 35.826805 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: 2.32
• LOG S: -1.02
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5