2-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 781533
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)C1CCCO1
• InChI: InChI=1S/C15H21N3O3/c1-10-16-12(9-14(19)17-10)11-4-6-18(7-5-11)15(20)13-3-2-8-21-13/h9,11,13H,2-8H2,1H3,(H,16,17,19)
• InChIKey: XNPHWGCBAUWOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]-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): 1.159841
• LogD (pH = 7.4): 1.159842
• Log P: 1.1598529
• 摩尔折射率: 77.9698 cm^3
• 极化性: 29.813042 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.11
• LOG S: -1.69
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2