2-cyclopropyl-5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 457764
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C16H21N5O2/c1-21-6-4-10(5-7-21)8-13-18-16(23-20-13)12-9-17-14(11-2-3-11)19-15(12)22/h9-11H,2-8H2,1H3,(H,17,19,22)
• InChIKey: JFQILHMVKUMHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.211636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5184965
• LogD (pH = 7.4): 0.18285726
• Log P: 1.1417005
• 摩尔折射率: 86.2201 cm^3
• 极化性: 32.290005 Å^3
• 极化表面积: 83.62 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: 0.33
• LOG S: -3.09
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4