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

• ChemBase编号: 728574
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(ncc1)C1CCN(c2cc(ncn2)OC)CC1)Cc1cnccc1
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-26-18-11-17(22-14-23-18)24-8-4-16(5-9-24)19-21-7-10-25(19)13-15-3-2-6-20-12-15/h2-3,6-7,10-12,14,16H,4-5,8-9,13H2,1H3
• InChIKey: LEAAHJJJVQMKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methoxy-6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-methoxy-6-{4-[1-(pyridin-3-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): 1.0093578
• LogD (pH = 7.4): 2.0620425
• Log P: 2.1937966
• 摩尔折射率: 100.7852 cm^3
• 极化性: 37.46499 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: 1.25
• LOG S: -1.52
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5