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

• ChemBase编号: 330811
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(c2c(onc2C)ncn1)NC1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)Nc1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H22N6O3/c1-11-13-14(17-10-18-15(13)25-20-11)19-12-2-4-21(5-3-12)16(23)22-6-8-24-9-7-22/h10,12H,2-9H2,1H3,(H,17,18,19)
• InChIKey: UOHFECQMZNOLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(morpholine-4-carbonyl)piperidin-4-amine
• IUPAC传统名: N-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(morpholine-4-carbonyl)piperidin-4-amine
• 别名: 3-methyl-N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.828106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85643446
• LogD (pH = 7.4): -0.85182583
• Log P: -0.85176677
• 摩尔折射率: 92.8103 cm^3
• 极化性: 34.373768 Å^3
• 极化表面积: 96.62 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: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.34
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 2