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

• ChemBase编号: 863977
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1c(nc2c(c1NCCCc1ncccc1)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCc1ccccn1)c1ccccn1
• InChI: InChI=1S/C22H24N6O/c1-16(29)28-14-10-18-20(15-28)26-22(19-9-3-5-12-24-19)27-21(18)25-13-6-8-17-7-2-4-11-23-17/h2-5,7,9,11-12H,6,8,10,13-15H2,1H3,(H,25,26,27)
• InChIKey: SFWLVOCFMKKQLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.331385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9573599
• LogD (pH = 7.4): 2.2803621
• Log P: 2.286716
• 摩尔折射率: 123.101 cm^3
• 极化性: 42.888084 Å^3
• 极化表面积: 83.9 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: 0.92
• LOG S: -1.52
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6