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

• ChemBase编号: 324446
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1c(c(c(cc1C)C)C(=O)C)C)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H27N3O2/c1-12-10-13(2)20(15(4)25)14(3)18(12)11-24-8-6-17-19(7-9-24)22-16(5)23-21(17)26/h10H,6-9,11H2,1-5H3,(H,22,23,26)
• InChIKey: RKEYKJSWNJRXEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(3-acetyl-2,4,6-trimethylbenzyl)-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: 9.301508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6912361
• LogD (pH = 7.4): 1.059421
• Log P: 1.8781861
• 摩尔折射率: 106.0692 cm^3
• 极化性: 39.532448 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.61
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3