N,3-dimethyl-4-oxo-N-(pyrimidin-4-ylmethyl)-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 703967
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)c1nn(C)c(=O)c2c1cccc2)Cc1ccncn1
• InChI: InChI=1S/C16H15N5O2/c1-20(9-11-7-8-17-10-18-11)16(23)14-12-5-3-4-6-13(12)15(22)21(2)19-14/h3-8,10H,9H2,1-2H3
• InChIKey: AZGNDFYSNITOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-4-oxo-N-(pyrimidin-4-ylmethyl)-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N,3-dimethyl-4-oxo-N-(pyrimidin-4-ylmethyl)phthalazine-1-carboxamide
• 别名: N,3-dimethyl-4-oxo-N-(4-pyrimidinylmethyl)-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54112554
• LogD (pH = 7.4): 0.5411482
• Log P: 0.5411485
• 摩尔折射率: 85.0582 cm^3
• 极化性: 31.38958 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.38
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3