2-[4-(pyridin-3-yloxy)piperidin-1-yl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 531647
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CCC(CC2)Oc2cnccc2)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1CCC(CC1)Oc1cccnc1)C)C
• InChI: InChI=1S/C20H24N6O/c1-14-19(15(2)25(3)24-14)18-6-10-22-20(23-18)26-11-7-16(8-12-26)27-17-5-4-9-21-13-17/h4-6,9-10,13,16H,7-8,11-12H2,1-3H3
• InChIKey: LEDUWDOUEIGOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyridin-3-yloxy)piperidin-1-yl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-[4-(pyridin-3-yloxy)piperidin-1-yl]-4-(trimethylpyrazol-4-yl)pyrimidine
• 别名: 2-[4-(3-pyridinyloxy)-1-piperidinyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9920611
• LogD (pH = 7.4): 2.06199
• Log P: 2.0629714
• 摩尔折射率: 116.333 cm^3
• 极化性: 40.580173 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.46
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4