1-(4-{[(1S)-1-phenylpropyl]amino}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 717171
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)N[C@H](c1ccccc1)CC
• Canonical SMILES: CC[C@@H](c1ccccc1)Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C23H25N5O/c1-3-20(17-7-5-4-6-8-17)25-23-19-11-14-28(16(2)29)15-21(19)26-22(27-23)18-9-12-24-13-10-18/h4-10,12-13,20H,3,11,14-15H2,1-2H3,(H,25,26,27)/t20-/m0/s1
• InChIKey: HJBZWBIFBTUMIX-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1S)-1-phenylpropyl]amino}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1S)-1-phenylpropyl]amino}-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[(1S)-1-phenylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.440578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3852172
• LogD (pH = 7.4): 3.4125245
• Log P: 3.412883
• 摩尔折射率: 125.6405 cm^3
• 极化性: 43.86037 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.94
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5