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

• ChemBase编号: 605466
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H21N5O4/c1-10-17-13(18-25-10)8-11-4-6-21(7-5-11)15(23)12-9-14(22)20(3)16(24)19(12)2/h9,11H,4-8H2,1-3H3
• InChIKey: UFDUFHYKOFXXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)-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): 0.062176492
• LogD (pH = 7.4): 0.06217721
• Log P: 0.06217722
• 摩尔折射率: 90.7361 cm^3
• 极化性: 33.152588 Å^3
• 极化表面积: 99.85 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: -0.18
• LOG S: -2.89
• 极化表面积: 103.23 Å^2
• 可自由旋转的化学键: 3