2-({imidazo[1,2-a]pyrimidin-2-ylformamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 693655
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cn2c(n1)nccc2)N(C)C
• InChI: InChI=1S/C18H22N8O2/c1-23(2)18(28)25-7-4-8-26-14(11-25)9-13(22-26)10-20-16(27)15-12-24-6-3-5-19-17(24)21-15/h3,5-6,9,12H,4,7-8,10-11H2,1-2H3,(H,20,27)
• InChIKey: WYJDGRDRJFJUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({imidazo[1,2-a]pyrimidin-2-ylformamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-({imidazo[1,2-a]pyrimidin-2-ylformamido}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)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: 14.247337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4082401
• LogD (pH = 7.4): -1.4082003
• Log P: -1.4081997
• 摩尔折射率: 115.4444 cm^3
• 极化性: 38.07628 Å^3
• 极化表面积: 100.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.82
• 极化表面积: 100.66 Å^2
• 可自由旋转的化学键: 3