3-methyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 756208
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(c2c(onc2C)ncn1)N[C@@H]1[C@@H](N2CCN(CC2)C)COC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1Nc1ncnc2c1c(C)no2
• InChI: InChI=1S/C15H22N6O2/c1-10-13-14(16-9-17-15(13)23-19-10)18-11-7-22-8-12(11)21-5-3-20(2)4-6-21/h9,11-12H,3-8H2,1-2H3,(H,16,17,18)/t11-,12-/m0/s1
• InChIKey: IDMRMRHQDYMWDY-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3-methyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3-methyl-N-[(3R*,4R*)-4-(4-methylpiperazin-1-yl)tetrahydrofuran-3-yl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.853355
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.554775
• LogD (pH = 7.4): -0.81358606
• Log P: -0.23397559
• 摩尔折射率: 88.0275 cm^3
• 极化性: 33.176888 Å^3
• 极化表面积: 79.55 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: 7
• 质子供体: 1
• Log P: -0.17
• LOG S: -0.17
• 极化表面积: 79.55 Å^2
• 可自由旋转的化学键: 3