N-[(1-ethyl-1H-indazol-3-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 568894
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1n(c2c(c1CNc1c3c(nc(n1)C)onc3C)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C17H18N6O/c1-4-23-14-8-6-5-7-12(14)13(21-23)9-18-16-15-10(2)22-24-17(15)20-11(3)19-16/h5-8H,4,9H2,1-3H3,(H,18,19,20)
• InChIKey: JWLRZWUXEGBTJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.420658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5234447
• LogD (pH = 7.4): 2.523601
• Log P: 2.5236032
• 摩尔折射率: 104.2379 cm^3
• 极化性: 35.39525 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4