2-({[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol

• ChemBase编号: 696929
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c2c([nH]c1CNCc1c(c(c(cn1)C)O)C)c(c(cc2)C)C
• Canonical SMILES: Oc1c(C)cnc(c1C)CNCc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C18H22N4O/c1-10-5-6-14-17(12(10)3)22-16(21-14)9-19-8-15-13(4)18(23)11(2)7-20-15/h5-7,19H,8-9H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: GIUSWGRJDSVKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol
• IUPAC传统名: 2-({[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol
• 别名: 2-({[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.772233
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3437665
• LogD (pH = 7.4): 3.192101
• Log P: 3.229412
• 摩尔折射率: 91.6227 cm^3
• 极化性: 36.227993 Å^3
• 极化表面积: 73.83 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: 4
• 质子供体: 3
• Log P: 2.68
• LOG S: -2.74
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4