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

• ChemBase编号: 618040
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)c1nn(cc1)CC)CC2)N(C)C
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCc2c(CC1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H22N6O2/c1-4-22-10-7-13(19-22)15(24)21-8-5-11-12(6-9-21)17-16(20(2)3)18-14(11)23/h7,10H,4-6,8-9H2,1-3H3,(H,17,18,23)
• InChIKey: XDHRHPXPLPSXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-(1-ethyl-1H-pyrazole-3-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(1-ethylpyrazole-3-carbonyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(dimethylamino)-7-[(1-ethyl-1H-pyrazol-3-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: 9.015815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19390179
• LogD (pH = 7.4): -0.1583086
• Log P: -0.14840361
• 摩尔折射率: 103.02 cm^3
• 极化性: 33.430836 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: -0.58
• LOG S: -2.42
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3