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

• ChemBase编号: 709972
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C20H23N7O/c1-3-27-12-15(11-23-27)10-22-19-16-7-9-26(14(2)28)13-18(16)24-20(25-19)17-6-4-5-8-21-17/h4-6,8,11-12H,3,7,9-10,13H2,1-2H3,(H,22,24,25)
• InChIKey: RTMAQNHSQWBZCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.815868
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5872641
• LogD (pH = 7.4): 1.5887841
• Log P: 1.5888035
• 摩尔折射率: 129.9777 cm^3
• 极化性: 40.589527 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.29
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5