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

• ChemBase编号: 719485
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c(nc2c(c1NCCCn1cncc1)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCn1cncc1)c1ccccn1
• InChI: InChI=1S/C20H23N7O/c1-15(28)27-11-6-16-18(13-27)24-20(17-5-2-3-7-22-17)25-19(16)23-8-4-10-26-12-9-21-14-26/h2-3,5,7,9,12,14H,4,6,8,10-11,13H2,1H3,(H,23,24,25)
• InChIKey: CQOWROCYWIWIRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.74985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43585974
• LogD (pH = 7.4): 1.011956
• Log P: 1.0880321
• 摩尔折射率: 118.519 cm^3
• 极化性: 40.599636 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.19
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6