5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-2-[3-(pyridin-3-ylmethyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 758236
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2nc(N3CC(Cc4cnccc4)CCC3)ncc2OC)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)N1CCCC(C1)Cc1cccnc1
• InChI: InChI=1S/C20H24N6O/c1-25-17(7-9-23-25)19-18(27-2)13-22-20(24-19)26-10-4-6-16(14-26)11-15-5-3-8-21-12-15/h3,5,7-9,12-13,16H,4,6,10-11,14H2,1-2H3
• InChIKey: OILSIRHHHDTFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-2-[3-(pyridin-3-ylmethyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 5-methoxy-4-(2-methylpyrazol-3-yl)-2-[3-(pyridin-3-ylmethyl)piperidin-1-yl]pyrimidine
• 别名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-2-[3-(pyridin-3-ylmethyl)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): 2.3584375
• LogD (pH = 7.4): 2.6304927
• Log P: 2.6358702
• 摩尔折射率: 116.2579 cm^3
• 极化性: 40.66122 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: 2.83
• LOG S: -2.97
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5