2-methyl-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 535518
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c12nc(oc1ncnc2NCC1ON=C(C1)C(C)C)C
• Canonical SMILES: Cc1oc2c(n1)c(NCC1ON=C(C1)C(C)C)ncn2
• InChI: InChI=1S/C13H17N5O2/c1-7(2)10-4-9(20-18-10)5-14-12-11-13(16-6-15-12)19-8(3)17-11/h6-7,9H,4-5H2,1-3H3,(H,14,15,16)
• InChIKey: DUCCIVNMUGFXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.093588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5142604
• LogD (pH = 7.4): 1.5178972
• Log P: 1.5179439
• 摩尔折射率: 73.8297 cm^3
• 极化性: 27.909744 Å^3
• 极化表面积: 85.43 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.47
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4