4,5-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 574025
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(N2CC(c3n(Cc4cnccc4)ccn3)CCC2)c(c(ncn1)C)C
• Canonical SMILES: Cc1ncnc(c1C)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H24N6/c1-15-16(2)23-14-24-19(15)25-9-4-6-18(13-25)20-22-8-10-26(20)12-17-5-3-7-21-11-17/h3,5,7-8,10-11,14,18H,4,6,9,12-13H2,1-2H3
• InChIKey: SGKFLATUUHKTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4,5-dimethyl-6-{3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0004737
• LogD (pH = 7.4): 2.4400847
• Log P: 2.5577095
• 摩尔折射率: 103.4872 cm^3
• 极化性: 38.466995 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.63
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4