4-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]piperazine-1-carboxamide

• ChemBase编号: 582529
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1CCN(C(=O)N)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)N)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C14H21N5O3/c1-10-9-11(2)19(14(22)16-10)4-3-12(20)17-5-7-18(8-6-17)13(15)21/h9H,3-8H2,1-2H3,(H2,15,21)
• InChIKey: BHUVPDSBDVEWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]piperazine-1-carboxamide
• 别名: 4-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.699309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8687092
• LogD (pH = 7.4): -1.8687086
• Log P: -1.8687086
• 摩尔折射率: 81.6687 cm^3
• 极化性: 30.399326 Å^3
• 极化表面积: 99.31 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: 4
• 质子供体: 1
• Log P: -1.36
• LOG S: -1.59
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 3