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

• ChemBase编号: 358572
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(nc2c(c1NCCc1ncccc1)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCc1ccccn1)c1ccccn1
• InChI: InChI=1S/C21H22N6O/c1-15(28)27-13-9-17-19(14-27)25-21(18-7-3-5-11-23-18)26-20(17)24-12-8-16-6-2-4-10-22-16/h2-7,10-11H,8-9,12-14H2,1H3,(H,24,25,26)
• InChIKey: HBJOYAVTTMTELE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.454357
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7613754
• LogD (pH = 7.4): 2.0080724
• Log P: 2.0124164
• 摩尔折射率: 118.346 cm^3
• 极化性: 41.04533 Å^3
• 极化表面积: 83.9 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: 0.61
• LOG S: -1.15
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5