2,3-dimethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 481823
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1cc(c3c[nH]nc3)ccc1)CC2)C)C
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C20H21N5O2/c1-13-23-18-7-9-25(8-6-17(18)20(27)24(13)2)19(26)15-5-3-4-14(10-15)16-11-21-22-12-16/h3-5,10-12H,6-9H2,1-2H3,(H,21,22)
• InChIKey: INJHLMZYAQQKPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.547005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5928641
• LogD (pH = 7.4): 0.59295565
• Log P: 0.59295684
• 摩尔折射率: 104.5922 cm^3
• 极化性: 39.56677 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: 0.27
• LOG S: -3.39
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2