2-methyl-5-propyl-4-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 854496
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(nc(ncc1CCC)C)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C22H28N6/c1-3-5-20-15-25-17(2)26-22(20)27-11-7-19(8-12-27)21-24-10-13-28(21)16-18-6-4-9-23-14-18/h4,6,9-10,13-15,19H,3,5,7-8,11-12,16H2,1-2H3
• InChIKey: WUUQFFWDLFOWMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8809764
• LogD (pH = 7.4): 3.5681498
• Log P: 3.7215703
• 摩尔折射率: 112.8761 cm^3
• 极化性: 42.152077 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.57
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6