6-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 327546
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H21N3O4/c1-11-18-14(9-16(21)19-11)12-5-7-20(8-6-12)17(22)15-4-3-13(24-15)10-23-2/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,19,21)
• InChIKey: ZTZDFCVZJDOIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[5-(methoxymethyl)-2-furoyl]-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): 1.3125262
• LogD (pH = 7.4): 1.3125273
• Log P: 1.312538
• 摩尔折射率: 88.7361 cm^3
• 极化性: 33.130005 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.61
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4