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

• ChemBase编号: 666345
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N[C@H](C(C)C)C
• Canonical SMILES: C[C@@H](C(C)C)Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-12(2)13(3)21-18-15-8-10-24(14(4)25)11-17(15)22-19(23-18)16-7-5-6-9-20-16/h5-7,9,12-13H,8,10-11H2,1-4H3,(H,21,22,23)/t13-/m0/s1
• InChIKey: CFJHZYDTZXMRPM-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.964508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8033326
• LogD (pH = 7.4): 2.804821
• Log P: 2.8048398
• 摩尔折射率: 109.8761 cm^3
• 极化性: 37.951237 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.19
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4