3-methyl-N-{2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]ethyl}pyridin-4-amine

• ChemBase编号: 678307
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(nc2c(n1C)cccc2)c1n(ccn1)CCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCn1ccnc1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H20N6/c1-14-13-20-8-7-15(14)21-9-11-25-12-10-22-18(25)19-23-16-5-3-4-6-17(16)24(19)2/h3-8,10,12-13H,9,11H2,1-2H3,(H,20,21)
• InChIKey: XQHSAKXSQJJTQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]ethyl}pyridin-4-amine
• IUPAC传统名: 3-methyl-N-{2-[2-(1-methyl-1,3-benzodiazol-2-yl)imidazol-1-yl]ethyl}pyridin-4-amine
• 别名: 3-methyl-N-{2-[2-(1-methyl-1H-benzimidazol-2-yl)-1H-imidazol-1-yl]ethyl}pyridin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5089152
• LogD (pH = 7.4): 1.6279712
• Log P: 2.560949
• 摩尔折射率: 119.9508 cm^3
• 极化性: 38.031353 Å^3
• 极化表面积: 60.56 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: 1
• Log P: 3.67
• LOG S: -4.76
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5