(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 865764
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cnc(nc2)c2occc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H23N5O2/c1-23-9-6-20-19(23)17(25)15-4-7-24(8-5-15)13-14-11-21-18(22-12-14)16-3-2-10-26-16/h2-3,6,9-12,15,17,25H,4-5,7-8,13H2,1H3
• InChIKey: ZXKPLGMVMGPORV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: (1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: (1-{[2-(2-furyl)pyrimidin-5-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2645504
• LogD (pH = 7.4): 0.73753816
• Log P: 1.3018734
• 摩尔折射率: 109.1457 cm^3
• 极化性: 38.167854 Å^3
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.13
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5