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

• ChemBase编号: 569139
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(nc2c(c1NCC(=O)NC(C)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CC(NC(=O)CNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)22-17(27)10-21-19-15-6-8-25(13(3)26)11-16(15)23-18(24-19)14-5-4-7-20-9-14/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H,22,27)(H,21,23,24)
• InChIKey: PXODGJHTXARLTH-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}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{[7-acetyl-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-N-isopropylacetamide
• 别名: N~2~-(7-acetyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-N~1~-isopropylglycinamide

理论计算性质

JChem

• Acid pKa: 14.744579
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.48987377
• LogD (pH = 7.4): 0.5111925
• Log P: 0.51147074
• 摩尔折射率: 114.056 cm^3
• 极化性: 39.164097 Å^3
• 极化表面积: 100.11 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: 2
• Log P: -0.67
• LOG S: -2.62
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5