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

• ChemBase编号: 583240
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)NC1CCNCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC1CCNCC1)c1ccncc1
• InChI: InChI=1S/C19H24N6O/c1-13(26)25-11-6-16-17(12-25)23-18(14-2-7-20-8-3-14)24-19(16)22-15-4-9-21-10-5-15/h2-3,7-8,15,21H,4-6,9-12H2,1H3,(H,22,23,24)
• InChIKey: BVWAWWFFHJRHPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.026243
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.956886
• LogD (pH = 7.4): -2.106439
• Log P: 0.40954596
• 摩尔折射率: 112.2415 cm^3
• 极化性: 38.74067 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.92
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3