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

• ChemBase编号: 709989
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(=O)n(c(=O)cc(n1C)c1nc(no1)CC1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H21N5O3/c1-18-6-4-10(5-7-18)8-12-16-14(23-17-12)11-9-13(21)20(3)15(22)19(11)2/h9-10H,4-8H2,1-3H3
• InChIKey: FBTAWURFBSFGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-{3-[(1-methylpiperidin-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-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{3-[(1-methyl-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): -2.965711
• LogD (pH = 7.4): -1.2572896
• Log P: 0.20543362
• 摩尔折射率: 86.4649 cm^3
• 极化性: 31.702715 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.49
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 3