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

• ChemBase编号: 652540
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)N[C@H](c1ncccc1C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N[C@H](c1ncccc1C)C)c1cccnc1
• InChI: InChI=1S/C22H24N6O/c1-14-6-4-10-24-20(14)15(2)25-22-18-8-11-28(16(3)29)13-19(18)26-21(27-22)17-7-5-9-23-12-17/h4-7,9-10,12,15H,8,11,13H2,1-3H3,(H,25,26,27)/t15-/m0/s1
• InChIKey: RQZHCUIWWREDOU-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.523445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4291663
• LogD (pH = 7.4): 2.4584448
• Log P: 2.4588256
• 摩尔折射率: 123.5537 cm^3
• 极化性: 42.878002 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.47
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4