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

• ChemBase编号: 503761
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Cn2c(=O)nc(cc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H23N5O3/c1-10(2)15-19-16(25-20-15)13-6-5-7-21(13)14(23)9-22-12(4)8-11(3)18-17(22)24/h8,10,13H,5-7,9H2,1-4H3
• InChIKey: VHWJAKIVVLFPOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.109934
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5217445
• LogD (pH = 7.4): 1.5217445
• Log P: 1.5217445
• 摩尔折射率: 93.6391 cm^3
• 极化性: 34.507576 Å^3
• 极化表面积: 91.9 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: 0
• Log P: 0.01
• LOG S: -3.04
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4