5-(4-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 519909
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Nc1nc2CCNCCc2c(n1)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N8O/c1-23-15(26)10-12(11-20-23)24-6-8-25(9-7-24)16-13-2-4-19-5-3-14(13)21-17(18)22-16/h10-11,19H,2-9H2,1H3,(H2,18,21,22)
• InChIKey: WTUGHSTWSJJNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-[4-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 17.574474
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.8369818
• LogD (pH = 7.4): -2.3928103
• Log P: -0.2219046
• 摩尔折射率: 103.4594 cm^3
• 极化性: 36.806774 Å^3
• 极化表面积: 102.98 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: 5
• 质子供体: 2
• Log P: -1.27
• LOG S: -2.02
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 2