2-[({2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 365507
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: c12nc(oc1ncnc2NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H24N8O2/c1-4-14-22-15-16(20-11-21-17(15)28-14)19-9-12-8-13-10-25(18(27)24(2)3)6-5-7-26(13)23-12/h8,11H,4-7,9-10H2,1-3H3,(H,19,20,21)
• InChIKey: RLXLMIPNTUKZEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-[({2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.405395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.021282837
• LogD (pH = 7.4): -0.02101148
• Log P: -0.021007976
• 摩尔折射率: 115.9666 cm^3
• 极化性: 38.934498 Å^3
• 极化表面积: 105.21 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: 0.1
• LOG S: -3.4
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 4