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

• ChemBase编号: 617471
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(nc2c(c1NCC(=O)N)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: NC(=O)CNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C16H18N6O2/c1-10(23)22-6-4-12-13(9-22)20-15(11-3-2-5-18-7-11)21-16(12)19-8-14(17)24/h2-3,5,7H,4,6,8-9H2,1H3,(H2,17,24)(H,19,20,21)
• InChIKey: ROAGMFQDMFUCGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.064917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.50599414
• LogD (pH = 7.4): -0.484673
• Log P: -0.4843947
• 摩尔折射率: 99.9919 cm^3
• 极化性: 33.65365 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: -1.02
• LOG S: -2.02
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 4