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

• ChemBase编号: 484965
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)C(c1ccccc1)C1CCCC1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C22H27N3O2/c1-15-23-19-12-14-25(13-11-18(19)21(26)24-15)22(27)20(17-9-5-6-10-17)16-7-3-2-4-8-16/h2-4,7-8,17,20H,5-6,9-14H2,1H3,(H,23,24,26)
• InChIKey: KDGMCSMCBUUAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[cyclopentyl(phenyl)acetyl]-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: 9.231217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.097922
• LogD (pH = 7.4): 2.092393
• Log P: 2.0980222
• 摩尔折射率: 106.0472 cm^3
• 极化性: 40.506863 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.82
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3