3-(1-methyl-1H-imidazole-2-carbonyl)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 700087
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(C(=O)C2CN(c3c4c(onc4C)ncn3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H18N6O2/c1-10-12-14(18-9-19-16(12)24-20-10)22-6-3-4-11(8-22)13(23)15-17-5-7-21(15)2/h5,7,9,11H,3-4,6,8H2,1-2H3
• InChIKey: VOPLKNCIBYYERZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.565205
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0812775
• LogD (pH = 7.4): 1.1002538
• Log P: 1.1005005
• 摩尔折射率: 89.1519 cm^3
• 极化性: 32.890537 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.75
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3