1-[4-(4-methylpiperazin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 675182
• 分子式: C16H23N9O
• 平均质量: 357.41352
• 单一同位素质量: 357.2025564
• SMILES: c1(c2c(ncn1)CCN(C(=O)Cn1nnnc1)CC2)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1CCN(CC2)C(=O)Cn1cnnn1
• InChI: InChI=1S/C16H23N9O/c1-22-6-8-24(9-7-22)16-13-2-4-23(5-3-14(13)17-11-18-16)15(26)10-25-12-19-20-21-25/h11-12H,2-10H2,1H3
• InChIKey: IZUXBXUVRZJTFQ-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-1,2,3,4-tetrazol-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-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 4-(4-methylpiperazin-1-yl)-7-(1H-tetrazol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -2.545262
• LogD (pH = 7.4): -1.0349395
• Log P: -0.8199386
• 摩尔折射率: 110.7907 cm^3
• 极化性: 35.9359 Å^3
• 极化表面积: 96.17 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: 7
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.5
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3