6-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-N,1-dimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 745467
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12c(N3Cc4n(c(cc4CC3)C(=O)NC)C)nc(nc1oc(n2)C)C
• Canonical SMILES: CNC(=O)c1cc2c(n1C)CN(CC2)c1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C17H20N6O2/c1-9-19-15(14-17(20-9)25-10(2)21-14)23-6-5-11-7-12(16(24)18-3)22(4)13(11)8-23/h7H,5-6,8H2,1-4H3,(H,18,24)
• InChIKey: VNBFKFRFNQMFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-N,1-dimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-N,1-dimethyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.561392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2096832
• LogD (pH = 7.4): 1.209688
• Log P: 1.209688
• 摩尔折射率: 94.455 cm^3
• 极化性: 34.54962 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -4.31
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 2