2,5-dimethyl-7-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-[1,3]oxazolo[5,4-d]pyrimidine

• ChemBase编号: 717809
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12c(N3Cc4c(n[nH]c4CC3)C(C)C)nc(nc1oc(n2)C)C
• Canonical SMILES: Cc1nc(N2CCc3c(C2)c(n[nH]3)C(C)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C16H20N6O/c1-8(2)13-11-7-22(6-5-12(11)20-21-13)15-14-16(18-9(3)17-15)23-10(4)19-14/h8H,5-7H2,1-4H3,(H,20,21)
• InChIKey: DGKJOWMIIMMTKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-7-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-[1,3]oxazolo[5,4-d]pyrimidine
• IUPAC传统名: 7-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine
• 别名: 7-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.724638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5522952
• LogD (pH = 7.4): 2.553552
• Log P: 2.553568
• 摩尔折射率: 88.5376 cm^3
• 极化性: 32.626167 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.37
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 2