N,N,2-trimethyl-4-{[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 395798
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: C(=O)(N1CCc2c(nc(nc2CC1)C)NCCc1nc(on1)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2NCCc1noc(n1)C)C)N(C)C
• InChI: InChI=1S/C17H25N7O2/c1-11-19-14-7-10-24(17(25)23(3)4)9-6-13(14)16(20-11)18-8-5-15-21-12(2)26-22-15/h5-10H2,1-4H3,(H,18,19,20)
• InChIKey: OZVKZCWDKCZLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-4-{[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N,N,2-trimethyl-4-{[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N,N,2-trimethyl-4-{[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 19.509485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5718206
• LogD (pH = 7.4): 0.97692996
• Log P: 0.9856187
• 摩尔折射率: 100.5043 cm^3
• 极化性: 36.094376 Å^3
• 极化表面积: 100.28 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: 0.74
• LOG S: -2.45
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4