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

• ChemBase编号: 434283
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCC(C1)c1cc(O)nc(n1)C)C
• InChI: InChI=1S/C18H25N5O2/c1-4-7-23-11-15(12(2)21-23)18(25)22-8-5-6-14(10-22)16-9-17(24)20-13(3)19-16/h9,11,14H,4-8,10H2,1-3H3,(H,19,20,24)
• InChIKey: IBAQUJLFRXQOQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.87
• 极化表面积: 84.14 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.101509
• LogD (pH = 7.4): 2.101642
• Log P: 2.1016543
• 摩尔折射率: 107.5141 cm^3
• 极化性: 35.864185 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4