2-methyl-7-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-[1,3]oxazolo[5,4-d]pyrimidine

• ChemBase编号: 721921
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: n12c(nnc1CCN(c1c3nc(oc3ncn1)C)CC2)C(C)C
• Canonical SMILES: Cc1nc2c(o1)ncnc2N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C15H19N7O/c1-9(2)13-20-19-11-4-5-21(6-7-22(11)13)14-12-15(17-8-16-14)23-10(3)18-12/h8-9H,4-7H2,1-3H3
• InChIKey: IBFPGGZXOBDSIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-[1,3]oxazolo[5,4-d]pyrimidine
• IUPAC传统名: 7-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine
• 别名: 3-isopropyl-7-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.96183735
• LogD (pH = 7.4): 0.9638264
• Log P: 0.9638518
• 摩尔折射率: 86.9026 cm^3
• 极化性: 31.785969 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: -0.43
• LOG S: -3.82
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 2