2-{[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}acetamide

• ChemBase编号: 588898
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCC(=O)N)CC1
• Canonical SMILES: NC(=O)CNc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C15H16N6O2/c16-13(22)7-18-14-11-3-5-21(8-12(11)19-9-20-14)15(23)10-2-1-4-17-6-10/h1-2,4,6,9H,3,5,7-8H2,(H2,16,22)(H,18,19,20)
• InChIKey: KFHPARRFWOIGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}acetamide
• IUPAC传统名: 2-{[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}acetamide
• 别名: N~2~-[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.913487
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.310811
• LogD (pH = 7.4): -1.2861556
• Log P: -1.2858347
• 摩尔折射率: 85.2513 cm^3
• 极化性: 30.951004 Å^3
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.55
• LOG S: -1.46
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 4