5-methyl-N-{3-[2-(pyridin-4-yl)-1H-imidazol-1-yl]propyl}pyridin-2-amine

• ChemBase编号: 698235
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(n(ccn1)CCCNc1ncc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(nc1)NCCCn1ccnc1c1ccncc1
• InChI: InChI=1S/C17H19N5/c1-14-3-4-16(21-13-14)19-7-2-11-22-12-10-20-17(22)15-5-8-18-9-6-15/h3-6,8-10,12-13H,2,7,11H2,1H3,(H,19,21)
• InChIKey: PBPWXASDRBRMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{3-[2-(pyridin-4-yl)-1H-imidazol-1-yl]propyl}pyridin-2-amine
• IUPAC传统名: 5-methyl-N-{3-[2-(pyridin-4-yl)imidazol-1-yl]propyl}pyridin-2-amine
• 别名: 5-methyl-N-[3-(2-pyridin-4-yl-1H-imidazol-1-yl)propyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31355932
• LogD (pH = 7.4): 1.9444177
• Log P: 2.110215
• 摩尔折射率: 99.2002 cm^3
• 极化性: 33.566307 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.94
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6