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

• ChemBase编号: 839463
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(nc(ncc1CC)C)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C21H26N6/c1-3-18-14-24-16(2)25-21(18)26-10-6-19(7-11-26)20-23-9-12-27(20)15-17-5-4-8-22-13-17/h4-5,8-9,12-14,19H,3,6-7,10-11,15H2,1-2H3
• InChIKey: MKACAKNBGQUSCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 5-ethyl-2-methyl-4-{4-[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): 1.4533818
• LogD (pH = 7.4): 3.147527
• Log P: 3.301331
• 摩尔折射率: 108.2751 cm^3
• 极化性: 40.30985 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: 1.71
• LOG S: -2.0
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5