2-methyl-4-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}pyrimidine

• ChemBase编号: 549470
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(n(ccn1)CCC)CN1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C17H25N5/c1-3-9-22-12-8-19-17(22)13-21-10-5-15(6-11-21)16-4-7-18-14(2)20-16/h4,7-8,12,15H,3,5-6,9-11,13H2,1-2H3
• InChIKey: IYKQHSJNXYXRKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}pyrimidine
• IUPAC传统名: 2-methyl-4-{1-[(1-propylimidazol-2-yl)methyl]piperidin-4-yl}pyrimidine
• 别名: 2-methyl-4-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43376282
• LogD (pH = 7.4): 1.807653
• Log P: 1.9945164
• 摩尔折射率: 88.7282 cm^3
• 极化性: 33.922768 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.22
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5