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

• ChemBase编号: 843335
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC(CC1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C22H28N6/c1-4-20-16(2)25-17(3)26-22(20)27-12-8-18(9-13-27)21-24-11-14-28(21)15-19-7-5-6-10-23-19/h5-7,10-11,14,18H,4,8-9,12-13,15H2,1-3H3
• InChIKey: RSDPFAGXHYZOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,4-dimethyl-6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2,4-dimethyl-6-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 5-ethyl-2,4-dimethyl-6-{4-[1-(pyridin-2-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): 1.2972434
• LogD (pH = 7.4): 3.4442754
• Log P: 3.6611695
• 摩尔折射率: 112.3444 cm^3
• 极化性: 42.07457 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: 2.17
• LOG S: -2.5
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5