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

• ChemBase编号: 647660
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(N2CC(c3n(ccn3)Cc3ccncc3)CCC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCCC(C1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C22H28N6/c1-3-5-19-14-25-17(2)26-22(19)27-12-4-6-20(16-27)21-24-11-13-28(21)15-18-7-9-23-10-8-18/h7-11,13-14,20H,3-6,12,15-16H2,1-2H3
• InChIKey: XHCWNLSOXGXBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-propyl-4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-methyl-5-propyl-4-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 2-methyl-5-propyl-4-{3-[1-(pyridin-4-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): 1.9625717
• LogD (pH = 7.4): 3.7364297
• Log P: 3.8675098
• 摩尔折射率: 112.7221 cm^3
• 极化性: 42.15003 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: 2.28
• LOG S: -2.59
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6