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

• ChemBase编号: 509311
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(N2CC(c3n(ccn3)Cc3ncccc3)CCC2)c(c(ncn1)C)C
• Canonical SMILES: Cc1c(C)ncnc1N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H24N6/c1-15-16(2)23-14-24-19(15)25-10-5-6-17(12-25)20-22-9-11-26(20)13-18-7-3-4-8-21-18/h3-4,7-9,11,14,17H,5-6,10,12-13H2,1-2H3
• InChIKey: KAPCBNAQKQATHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4,5-dimethyl-6-{3-[1-(2-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): 1.1535324
• LogD (pH = 7.4): 2.5250351
• Log P: 2.6391814
• 摩尔折射率: 102.965 cm^3
• 极化性: 38.46788 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