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

• ChemBase编号: 507117
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c12n(nc(c1)CNC1CCOCC1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC1CCOCC1)N(C)C
• InChI: InChI=1S/C16H27N5O2/c1-19(2)16(22)20-6-3-7-21-15(12-20)10-14(18-21)11-17-13-4-8-23-9-5-13/h10,13,17H,3-9,11-12H2,1-2H3
• InChIKey: XISDNQGMNFBMCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[(oxan-4-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[(oxan-4-ylamino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-[(tetrahydro-2H-pyran-4-ylamino)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6712823
• LogD (pH = 7.4): -1.9814342
• Log P: -0.9073537
• 摩尔折射率: 100.2206 cm^3
• 极化性: 34.19648 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.5
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3