2-methyl-6-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 844652
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H23N5O2/c1-3-5-13-8-15(21-20-13)17(24)22-7-4-6-12(10-22)14-9-16(23)19-11(2)18-14/h8-9,12H,3-7,10H2,1-2H3,(H,20,21)(H,18,19,23)
• InChIKey: BFMCHQMKVRGGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(5-propyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 9.76597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.167755
• LogD (pH = 7.4): 2.166096
• Log P: 2.167911
• 摩尔折射率: 92.1309 cm^3
• 极化性: 34.109306 Å^3
• 极化表面积: 95.0 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: 2
• Log P: -0.64
• LOG S: -2.37
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4