2-cyclopropyl-6-(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 662776
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1c([nH]c(=O)cc1C1CCN(Cc2oc(cc2)C2OCCCC2)CC1)C1CC1
• Canonical SMILES: O=c1cc(nc([nH]1)C1CC1)C1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C22H29N3O3/c26-21-13-18(23-22(24-21)16-4-5-16)15-8-10-25(11-9-15)14-17-6-7-20(28-17)19-3-1-2-12-27-19/h6-7,13,15-16,19H,1-5,8-12,14H2,(H,23,24,26)
• InChIKey: PQVCFSQAKUJRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-6-(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-6-(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperidin-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.283295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7041916
• LogD (pH = 7.4): 1.054598
• Log P: 1.8251716
• 摩尔折射率: 108.3488 cm^3
• 极化性: 41.338913 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.39
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5