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

• ChemBase编号: 434204
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1cnc(nc1)C1CCCCC1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H27N5O/c1-14-23-18-8-10-25(9-7-17(18)20(26)24-14)13-15-11-21-19(22-12-15)16-5-3-2-4-6-16/h11-12,16H,2-10,13H2,1H3,(H,23,24,26)
• InChIKey: LZGCAFRWFADCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2-cyclohexylpyrimidin-5-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: 9.255579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6162632
• LogD (pH = 7.4): 1.1491946
• Log P: 1.6162033
• 摩尔折射率: 103.0337 cm^3
• 极化性: 38.957592 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.27
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3