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

• ChemBase编号: 444438
• 分子式: C13H17N7O
• 平均质量: 287.32038
• 单一同位素质量: 287.1494582
• SMILES: c12nc(oc1ncnc2N(Cc1n(cnn1)C(C)C)C)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C13H17N7O/c1-8(2)20-7-16-18-10(20)5-19(4)12-11-13(15-6-14-12)21-9(3)17-11/h6-8H,5H2,1-4H3
• InChIKey: HNEIBVFCWHJWIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.30485222
• LogD (pH = 7.4): 0.30515626
• Log P: 0.30516016
• 摩尔折射率: 79.6975 cm^3
• 极化性: 28.986914 Å^3
• 极化表面积: 85.76 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: 0
• Log P: -0.17
• LOG S: -2.46
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4