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

• ChemBase编号: 846023
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(N2CC(c3n(Cc4cnccc4)ccn3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C21H26N6/c1-3-18-13-24-16(2)25-21(18)26-10-5-7-19(15-26)20-23-9-11-27(20)14-17-6-4-8-22-12-17/h4,6,8-9,11-13,19H,3,5,7,10,14-15H2,1-2H3
• InChIKey: AHYKDYJVMUEJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 5-ethyl-2-methyl-4-{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): 1.6380042
• LogD (pH = 7.4): 3.318369
• Log P: 3.4472709
• 摩尔折射率: 108.1211 cm^3
• 极化性: 40.30944 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.03
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5