4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 581536
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCC(Cc3ccncc3)CC2)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N1CCC(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C20H24N6/c1-15-18(14-25(2)24-15)19-5-10-22-20(23-19)26-11-6-17(7-12-26)13-16-3-8-21-9-4-16/h3-5,8-10,14,17H,6-7,11-13H2,1-2H3
• InChIKey: WDZXAOKTZQFYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[4-(4-pyridinylmethyl)-1-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5829313
• LogD (pH = 7.4): 2.9194055
• Log P: 2.9269567
• 摩尔折射率: 114.5857 cm^3
• 极化性: 39.915974 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.67
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4