1-[4-(4-methylpiperazin-1-yl)-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: 605647
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c1(c2c(ncn1)CCN(C(=O)Cn1ncnc1)CC2)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1CCN(CC2)C(=O)Cn1cncn1
• InChI: InChI=1S/C17H24N8O/c1-22-6-8-24(9-7-22)17-14-2-4-23(5-3-15(14)19-12-20-17)16(26)10-25-13-18-11-21-25/h11-13H,2-10H2,1H3
• InChIKey: HLCQRIWRGBFQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 4-(4-methylpiperazin-1-yl)-7-(1H-1,2,4-triazol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.183592
• LogD (pH = 7.4): -0.67306757
• Log P: -0.45806408
• 摩尔折射率: 111.3916 cm^3
• 极化性: 36.7649 Å^3
• 极化表面积: 83.28 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: 6
• 质子供体: 0
• Log P: -0.99
• LOG S: -2.26
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3