7-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 653381
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c12c(=O)[nH]c(nc1CCN(CC1(O)CNCCOC1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)CC1(O)CNCCOC1
• InChI: InChI=1S/C15H24N4O3/c1-11-17-13-3-6-19(5-2-12(13)14(20)18-11)9-15(21)8-16-4-7-22-10-15/h16,21H,2-10H2,1H3,(H,17,18,20)
• InChIKey: FGKVGKXNRSJKCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-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: 9.653558
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.919635
• LogD (pH = 7.4): -4.166213
• Log P: -2.6663754
• 摩尔折射率: 83.5812 cm^3
• 极化性: 32.260918 Å^3
• 极化表面积: 86.19 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: 6
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.07
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 2