N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase编号: 449799
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(NC(=O)N2CCC(Oc3ncccn3)CC2)n(nc(c1)C)CCCC
• Canonical SMILES: CCCCn1nc(cc1NC(=O)N1CCC(CC1)Oc1ncccn1)C
• InChI: InChI=1S/C18H26N6O2/c1-3-4-10-24-16(13-14(2)22-24)21-18(25)23-11-6-15(7-12-23)26-17-19-8-5-9-20-17/h5,8-9,13,15H,3-4,6-7,10-12H2,1-2H3,(H,21,25)
• InChIKey: BMDWNPRNPDXKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-(2-butyl-5-methylpyrazol-3-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• 别名: N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.230074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7041203
• LogD (pH = 7.4): 1.7046623
• Log P: 1.70467
• 摩尔折射率: 110.6074 cm^3
• 极化性: 37.36237 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.59
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6