6-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 791619
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H21N5O2/c1-3-15-18-9-13(10-19-15)17(24)22-6-4-12(5-7-22)14-8-16(23)21-11(2)20-14/h8-10,12H,3-7H2,1-2H3,(H,20,21,23)
• InChIKey: RPVJXXRGZIUBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8046823
• LogD (pH = 7.4): 1.8046955
• Log P: 1.8047063
• 摩尔折射率: 90.8162 cm^3
• 极化性: 33.67132 Å^3
• 极化表面积: 92.1 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: 6
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.8
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 3