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

• ChemBase编号: 598855
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(C(=O)N2CCc3c(=O)[nH]c(nc3CC2)N(C)C)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCc2c(CC1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C17H24N6O2/c1-5-23-11(2)13(10-18-23)16(25)22-8-6-12-14(7-9-22)19-17(21(3)4)20-15(12)24/h10H,5-9H2,1-4H3,(H,19,20,24)
• InChIKey: ZYLXPVWTCORDEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.015778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37433323
• LogD (pH = 7.4): -0.3445025
• Log P: -0.33469263
• 摩尔折射率: 108.5417 cm^3
• 极化性: 35.183075 Å^3
• 极化表面积: 82.83 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: -0.31
• LOG S: -2.75
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3