1-{4-[(2-methoxyethyl)amino]-2-methyl-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: 318493
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c12c(nc(nc1CCN(C(=O)Cn1ncnc1)CC2)C)NCCOC
• Canonical SMILES: COCCNc1nc(C)nc2c1CCN(CC2)C(=O)Cn1cncn1
• InChI: InChI=1S/C16H23N7O2/c1-12-20-14-4-7-22(15(24)9-23-11-17-10-19-23)6-3-13(14)16(21-12)18-5-8-25-2/h10-11H,3-9H2,1-2H3,(H,18,20,21)
• InChIKey: XEVYNCXUWLSCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methoxyethyl)amino]-2-methyl-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-methoxyethyl)amino]-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: N-(2-methoxyethyl)-2-methyl-7-(1H-1,2,4-triazol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.8063
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8876742
• LogD (pH = 7.4): -0.49182877
• Log P: -0.4834528
• 摩尔折射率: 106.7746 cm^3
• 极化性: 34.77275 Å^3
• 极化表面积: 98.06 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: -0.62
• LOG S: -2.5
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6