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

• ChemBase编号: 570854
• 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)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H24N6/c1-15-11-16(2)24-20(23-15)26-9-4-6-18(14-26)19-22-8-10-25(19)13-17-5-3-7-21-12-17/h3,5,7-8,10-12,18H,4,6,9,13-14H2,1-2H3
• InChIKey: VBCOFENSILKCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4,6-dimethyl-2-{3-[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): 1.0587738
• LogD (pH = 7.4): 2.1516135
• Log P: 2.2599869
• 摩尔折射率: 102.67 cm^3
• 极化性: 38.469532 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: 2.47
• LOG S: -2.55
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4