2,4-dimethoxy-6-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyrimidine

• ChemBase编号: 599180
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2nc(nc(c2)OC)OC)CCC1
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C16H21N5O4/c1-9(2)13-19-14(25-20-13)11-6-5-7-21(11)15(22)10-8-12(23-3)18-16(17-10)24-4/h8-9,11H,5-7H2,1-4H3
• InChIKey: HOSFRDSUJJQKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-6-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyrimidine
• IUPAC传统名: 4-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2,6-dimethoxypyrimidine
• 别名: 4-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-2,6-dimethoxypyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4568775
• LogD (pH = 7.4): 2.4568775
• Log P: 2.4568775
• 摩尔折射率: 90.0758 cm^3
• 极化性: 33.36007 Å^3
• 极化表面积: 103.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.02
• 极化表面积: 103.47 Å^2
• 可自由旋转的化学键: 5