2,3-dimethyl-7-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 636857
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(=O)n(c(nc1CCN(Cc1c3n(nc1)cccn3)CC2)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)Cc1cnn2c1nccc2
• InChI: InChI=1S/C17H20N6O/c1-12-20-15-5-9-22(8-4-14(15)17(24)21(12)2)11-13-10-19-23-7-3-6-18-16(13)23/h3,6-7,10H,4-5,8-9,11H2,1-2H3
• InChIKey: WTQCEIDMTHJXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6568387
• LogD (pH = 7.4): -0.88279027
• Log P: -0.035321344
• 摩尔折射率: 103.1551 cm^3
• 极化性: 34.412067 Å^3
• 极化表面积: 66.1 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: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.17
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 2