4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 659438
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(c2c(onc2C)ncn1)N1CC(C(=O)NCc2ncccc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)c1ncnc2c1c(C)no2)NCc1ccccn1
• InChI: InChI=1S/C17H19N7O2/c1-11-14-15(21-10-22-17(14)26-23-11)24-7-6-19-13(9-24)16(25)20-8-12-4-2-3-5-18-12/h2-5,10,13,19H,6-9H2,1H3,(H,20,25)
• InChIKey: RMEVVOLGKZGXEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 4-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.032403
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9751153
• LogD (pH = 7.4): -0.4419558
• Log P: -0.20649038
• 摩尔折射率: 95.0159 cm^3
• 极化性: 36.07331 Å^3
• 极化表面积: 109.07 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: 2
• Log P: -1.72
• LOG S: -0.32
• 极化表面积: 109.07 Å^2
• 可自由旋转的化学键: 4