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

• ChemBase编号: 748883
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(n(ccn1)CCNc1c(cncc1)C)C1COCC1
• Canonical SMILES: Cc1cnccc1NCCn1ccnc1C1COCC1
• InChI: InChI=1S/C15H20N4O/c1-12-10-16-4-2-14(12)17-5-7-19-8-6-18-15(19)13-3-9-20-11-13/h2,4,6,8,10,13H,3,5,7,9,11H2,1H3,(H,16,17)
• InChIKey: ZPKHROYUSXFPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethyl}pyridin-4-amine
• IUPAC传统名: 3-methyl-N-{2-[2-(oxolan-3-yl)imidazol-1-yl]ethyl}pyridin-4-amine
• 别名: 3-methyl-N-{2-[2-(tetrahydrofuran-3-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): -0.9709485
• LogD (pH = 7.4): -0.11490196
• Log P: 0.9041091
• 摩尔折射率: 79.513 cm^3
• 极化性: 29.593033 Å^3
• 极化表面积: 51.97 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: 0.97
• LOG S: -2.02
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5