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

• ChemBase编号: 765740
• 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)Cc1ncccc1
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-26-18-12-17(22-14-23-18)24-9-5-15(6-10-24)19-21-8-11-25(19)13-16-4-2-3-7-20-16/h2-4,7-8,11-12,14-15H,5-6,9-10,13H2,1H3
• InChIKey: UIMSTWZLAXTGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methoxy-6-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-methoxy-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1619121
• LogD (pH = 7.4): 2.1474292
• Log P: 2.2752686
• 摩尔折射率: 100.263 cm^3
• 极化性: 37.46586 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