1,3-dimethyl-6-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 671047
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(=O)n(c(=O)cc(n1C)c1nc(no1)CC1CCN(CC1)CCC)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H25N5O3/c1-4-7-22-8-5-12(6-9-22)10-14-18-16(25-19-14)13-11-15(23)21(3)17(24)20(13)2/h11-12H,4-10H2,1-3H3
• InChIKey: GWTZEXZSCVTXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{3-[(1-propyl-4-piperidinyl)methyl]-1,2,4-oxadiazol-5-yl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4095519
• LogD (pH = 7.4): -0.96594256
• Log P: 1.0484267
• 摩尔折射率: 95.7375 cm^3
• 极化性: 35.362175 Å^3
• 极化表面积: 82.78 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: 0
• Log P: 2.2
• LOG S: -3.61
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 5