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

• ChemBase编号: 404474
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1nc(cn1C1CCN(c2cc(ncn2)OC)CC1)c1ncccc1
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C17H19N7O/c1-25-17-10-16(19-12-20-17)23-8-5-13(6-9-23)24-11-15(21-22-24)14-4-2-3-7-18-14/h2-4,7,10-13H,5-6,8-9H2,1H3
• InChIKey: PONGITQQPSJRFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methoxy-6-{4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• 别名: 4-methoxy-6-[4-(4-pyridin-2-yl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1768594
• LogD (pH = 7.4): 2.2461822
• Log P: 2.2471435
• 摩尔折射率: 105.2578 cm^3
• 极化性: 36.184216 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.25
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4