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

• ChemBase编号: 639586
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C18H19N5O2S/c1-11-19-14(8-17(24)20-11)12-3-2-5-23(9-12)18(25)16-7-15(21-22-16)13-4-6-26-10-13/h4,6-8,10,12H,2-3,5,9H2,1H3,(H,21,22)(H,19,20,24)
• InChIKey: TWJDMDNCDSKHQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.240371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6794415
• LogD (pH = 7.4): 2.6734908
• Log P: 2.6795423
• 摩尔折射率: 100.1815 cm^3
• 极化性: 38.25891 Å^3
• 极化表面积: 95.0 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: -0.58
• LOG S: -2.71
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3