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

• ChemBase编号: 771223
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-12(2)9-15-10-17(23(4)22-15)19(26)24-7-5-14(6-8-24)16-11-18(25)21-13(3)20-16/h10-12,14H,5-9H2,1-4H3,(H,20,21,25)
• InChIKey: BLIUJKVIOSKRTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3653924
• LogD (pH = 7.4): 2.3654773
• Log P: 2.365489
• 摩尔折射率: 112.0495 cm^3
• 极化性: 37.70086 Å^3
• 极化表面积: 84.14 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: 1
• Log P: -0.46
• LOG S: -2.72
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4