2,6-dimethyl-5-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 719568
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H23N5O3/c1-9(2)15-20-17(25-21-15)13-6-5-7-22(13)14(23)8-12-10(3)18-11(4)19-16(12)24/h9,13H,5-8H2,1-4H3,(H,18,19,24)
• InChIKey: VQTOMOIJCIRQKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0807661
• LogD (pH = 7.4): 1.0748488
• Log P: 1.0808456
• 摩尔折射率: 93.0757 cm^3
• 极化性: 34.507576 Å^3
• 极化表面积: 100.69 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: 0.38
• LOG S: -2.04
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4