1-(4-{[2-(dimethylamino)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 665052
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c12c(ncnc1CCN(C(=O)Cn1ncnc1)CC2)NCCN(C)C
• Canonical SMILES: CN(CCNc1ncnc2c1CCN(CC2)C(=O)Cn1cncn1)C
• InChI: InChI=1S/C16H24N8O/c1-22(2)8-5-18-16-13-3-6-23(7-4-14(13)19-11-20-16)15(25)9-24-12-17-10-21-24/h10-12H,3-9H2,1-2H3,(H,18,19,20)
• InChIKey: XDKZHXDHMBLODJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(dimethylamino)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(dimethylamino)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-(1,2,4-triazol-1-yl)ethanone
• 别名: N,N-dimethyl-N'-[7-(1H-1,2,4-triazol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.20904
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.018981
• LogD (pH = 7.4): -2.2757666
• Log P: -0.92180485
• 摩尔折射率: 109.1258 cm^3
• 极化性: 35.64961 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.47
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6