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

• ChemBase编号: 354547
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1c(nc2c(c1NCCc1nccnc1)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCc1nccnc1)c1ccccn1
• InChI: InChI=1S/C20H21N7O/c1-14(28)27-11-6-16-18(13-27)25-20(17-4-2-3-7-23-17)26-19(16)24-8-5-15-12-21-9-10-22-15/h2-4,7,9-10,12H,5-6,8,11,13H2,1H3,(H,24,25,26)
• InChIKey: MPILKOBPFFALRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.450388
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7770459
• LogD (pH = 7.4): 0.77862906
• Log P: 0.7786493
• 摩尔折射率: 116.1891 cm^3
• 极化性: 40.154625 Å^3
• 极化表面积: 96.79 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: -0.41
• LOG S: -2.89
• 极化表面积: 96.79 Å^2
• 可自由旋转的化学键: 5