N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 366011
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(N[C@H](c3ncccc3C)C)ncn2)CC1
• Canonical SMILES: C[C@@H](c1ncccc1C)Nc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H22N6O/c1-14-5-3-9-23-19(14)15(2)26-20-17-7-10-27(12-18(17)24-13-25-20)21(28)16-6-4-8-22-11-16/h3-6,8-9,11,13,15H,7,10,12H2,1-2H3,(H,24,25,26)/t15-/m0/s1
• InChIKey: FIDMUKZKRDASIH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.513046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6805607
• LogD (pH = 7.4): 1.7131597
• Log P: 1.7135829
• 摩尔折射率: 108.8131 cm^3
• 极化性: 40.1377 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: 0.33
• LOG S: -2.22
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4