2-methyl-6-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one

• ChemBase编号: 412831
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: c12c(ncn(c1=O)CC(=O)N1CC(C(=O)c3n(ccn3)C)CCC1)oc(n2)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cn1cnc2c(c1=O)nc(o2)C
• InChI: InChI=1S/C18H20N6O4/c1-11-21-14-17(28-11)20-10-24(18(14)27)9-13(25)23-6-3-4-12(8-23)15(26)16-19-5-7-22(16)2/h5,7,10,12H,3-4,6,8-9H2,1-2H3
• InChIKey: OZYJCBYLLDRJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-one
• 别名: 2-methyl-6-(2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-2-oxoethyl)[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one

理论计算性质

JChem

• Acid pKa: 15.58276
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9432748
• LogD (pH = 7.4): -0.9272921
• Log P: -0.9270838
• 摩尔折射率: 98.9014 cm^3
• 极化性: 36.37171 Å^3
• 极化表面积: 113.9 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: 7
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.88
• 极化表面积: 116.12 Å^2
• 可自由旋转的化学键: 4