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

• ChemBase编号: 485638
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [nH]1c(nc2c(c1=O)CCNCC2)NC(COc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCC(Nc1nc2CCNCCc2c(=O)[nH]1)C
• InChI: InChI=1S/C18H24N4O3/c1-12(11-25-16-6-4-3-5-15(16)24-2)20-18-21-14-8-10-19-9-7-13(14)17(23)22-18/h3-6,12,19H,7-11H2,1-2H3,(H2,20,21,22,23)
• InChIKey: KJBLDNRJQYVFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-methoxyphenoxy)propan-2-yl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-{[1-(2-methoxyphenoxy)propan-2-yl]amino}-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-{[2-(2-methoxyphenoxy)-1-methylethyl]amino}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.826101
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3391104
• LogD (pH = 7.4): -1.2383292
• Log P: -0.051921148
• 摩尔折射率: 95.6431 cm^3
• 极化性: 36.69192 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.63
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 6