4-(4-benzoylpiperazin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 552010
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: Nc1nc2CCNCCc2c(n1)N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H24N6O/c20-19-22-16-7-9-21-8-6-15(16)17(23-19)24-10-12-25(13-11-24)18(26)14-4-2-1-3-5-14/h1-5,21H,6-13H2,(H2,20,22,23)
• InChIKey: OBFYEPZAAHFLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-benzoylpiperazin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-(4-benzoylpiperazin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(4-benzoylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.57447
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.168925
• LogD (pH = 7.4): -0.7239275
• Log P: 1.4470072
• 摩尔折射率: 103.8374 cm^3
• 极化性: 37.88933 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.73
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 2