7-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 791394
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCc2c(=O)n(c(nc2CC1)C)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H23N5O2/c1-5-13-10(2)15(20-19-13)17(24)22-8-6-12-14(7-9-22)18-11(3)21(4)16(12)23/h5-9H2,1-4H3,(H,19,20)
• InChIKey: IELQGEONPKXCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 11.709427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21093999
• LogD (pH = 7.4): 0.21103774
• Log P: 0.21106003
• 摩尔折射率: 93.5931 cm^3
• 极化性: 34.03401 Å^3
• 极化表面积: 81.66 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: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.83
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2