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

• ChemBase编号: 823530
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H22N6O2/c1-12-20-14(11-18(26)21-12)13-5-8-25(9-6-13)19(27)16-10-15(22-23-16)17-4-3-7-24(17)2/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,22,23)(H,20,21,26)
• InChIKey: ZKDDSNSWMFCTRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.347254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9311352
• LogD (pH = 7.4): 1.9264787
• Log P: 1.9312176
• 摩尔折射率: 102.7627 cm^3
• 极化性: 39.04719 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: -1.13
• LOG S: -2.22
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 3