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

• ChemBase编号: 720514
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(=O)n(c(nc1CCN(Cc1c(n[nH]c1)c1ccccc1)CC2)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-14-22-18-9-11-25(10-8-17(18)20(26)24(14)2)13-16-12-21-23-19(16)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3,(H,21,23)
• InChIKey: DTNWMAZCHQMTMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5502162
• LogD (pH = 7.4): 0.06802391
• Log P: 1.6222116
• 摩尔折射率: 103.8911 cm^3
• 极化性: 40.116688 Å^3
• 极化表面积: 64.59 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: 1.42
• LOG S: -2.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3