2-(4-{[methyl(1-phenylpropyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 842726
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: [nH]1c(nc2c(c1=O)CNCC2)c1ccc(CN(C(c2ccccc2)CC)C)cc1
• Canonical SMILES: CCC(c1ccccc1)N(Cc1ccc(cc1)c1nc2CCNCc2c(=O)[nH]1)C
• InChI: InChI=1S/C24H28N4O/c1-3-22(18-7-5-4-6-8-18)28(2)16-17-9-11-19(12-10-17)23-26-21-13-14-25-15-20(21)24(29)27-23/h4-12,22,25H,3,13-16H2,1-2H3,(H,26,27,29)
• InChIKey: FNGFDGKNYJPAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl(1-phenylpropyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC传统名: 2-(4-{[methyl(1-phenylpropyl)amino]methyl}phenyl)-3H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
• 别名: 2-(4-{[methyl(1-phenylpropyl)amino]methyl}phenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.848559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.849711
• LogD (pH = 7.4): 0.38429657
• Log P: 2.3897119
• 摩尔折射率: 118.6491 cm^3
• 极化性: 45.320305 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.34
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6