7-(6-chloropyridazin-3-yl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 758666
• 分子式: C13H14ClN5O
• 平均质量: 291.73616
• 单一同位素质量: 291.08868777
• SMILES: c12c(=O)[nH]c(nc1CCN(c1nnc(cc1)Cl)CC2)C
• Canonical SMILES: Clc1ccc(nn1)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C13H14ClN5O/c1-8-15-10-5-7-19(6-4-9(10)13(20)16-8)12-3-2-11(14)17-18-12/h2-3H,4-7H2,1H3,(H,15,16,20)
• InChIKey: QXSOTNIPDCERPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6-chloropyridazin-3-yl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(6-chloropyridazin-3-yl)-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(6-chloropyridazin-3-yl)-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.981219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44884276
• LogD (pH = 7.4): 0.43921033
• Log P: 0.4491599
• 摩尔折射率: 80.3147 cm^3
• 极化性: 28.498545 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.64
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 1