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

• ChemBase编号: 633572
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H20N6O2/c1-23-6-3-5-16(23)14-8-15(22-21-14)18(26)24-7-2-4-12(10-24)13-9-17(25)20-11-19-13/h3,5-6,8-9,11-12H,2,4,7,10H2,1H3,(H,21,22)(H,19,20,25)
• InChIKey: GAQDADAILQMRJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3458185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6763484
• LogD (pH = 7.4): 1.6716493
• Log P: 1.676422
• 摩尔折射率: 97.9843 cm^3
• 极化性: 37.28379 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.2
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 3