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

• ChemBase编号: 466609
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c12c(N3CCC(N4CC(C(=O)N5CCCC5)CCC4)CC3)ncnc1onc2C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C21H30N6O2/c1-15-18-19(22-14-23-20(18)29-24-15)25-11-6-17(7-12-25)27-10-4-5-16(13-27)21(28)26-8-2-3-9-26/h14,16-17H,2-13H2,1H3
• InChIKey: LUGWCDPSWZODEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• 别名: 1'-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.469678
• LogD (pH = 7.4): -1.2444779
• Log P: 0.93652356
• 摩尔折射率: 112.6138 cm^3
• 极化性: 42.47728 Å^3
• 极化表面积: 78.6 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: 0.95
• LOG S: -2.92
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 3