2-(dimethylamino)-N-(2,4-dimethylphenyl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 558524
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)Nc1c(cc(cc1)C)C)CC2)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)N1CCc2c(CC1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-12-5-6-15(13(2)11-12)21-19(26)24-9-7-14-16(8-10-24)20-18(23(3)4)22-17(14)25/h5-6,11H,7-10H2,1-4H3,(H,21,26)(H,20,22,25)
• InChIKey: HFIGNSRXICSYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2,4-dimethylphenyl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-(2,4-dimethylphenyl)-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 2-(dimethylamino)-N-(2,4-dimethylphenyl)-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.015798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7176911
• LogD (pH = 7.4): 1.7515687
• Log P: 1.7614454
• 摩尔折射率: 104.2837 cm^3
• 极化性: 37.831516 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.43
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2