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

• ChemBase编号: 655863
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2nc(ccn2)OC)CCC1
• Canonical SMILES: COc1ccnc(n1)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-26-17-7-9-22-19(23-17)25-11-4-5-15(13-25)18-21-10-12-24(18)14-16-6-2-3-8-20-16/h2-3,6-10,12,15H,4-5,11,13-14H2,1H3
• InChIKey: BPTONZJJHAGJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methoxy-2-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-methoxy-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.452306
• LogD (pH = 7.4): 2.4116228
• Log P: 2.5155046
• 摩尔折射率: 99.7415 cm^3
• 极化性: 37.46973 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.48
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5