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

• ChemBase编号: 642087
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)Cn1cncn1
• InChI: InChI=1S/C19H22N8O/c1-13(9-27-12-20-11-22-27)23-18-15-6-8-26(14(2)28)10-17(15)24-19(25-18)16-5-3-4-7-21-16/h3-5,7,11-13H,6,8-10H2,1-2H3,(H,23,24,25)
• InChIKey: SRAUGVGXRFUTRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.921824
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.96081036
• LogD (pH = 7.4): 0.9624952
• Log P: 0.9625167
• 摩尔折射率: 128.2984 cm^3
• 极化性: 39.724022 Å^3
• 极化表面积: 101.72 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: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.21
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 5