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

• ChemBase编号: 585680
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(CC)CC
• Canonical SMILES: CCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)CC
• InChI: InChI=1S/C19H25N5O/c1-4-15(5-2)21-19-16-8-10-24(13(3)25)12-17(16)22-18(23-19)14-7-6-9-20-11-14/h6-7,9,11,15H,4-5,8,10,12H2,1-3H3,(H,21,22,23)
• InChIKey: AZJMQPSGHDKCBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.177237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.506827
• LogD (pH = 7.4): 2.5297358
• Log P: 2.5300353
• 摩尔折射率: 110.3005 cm^3
• 极化性: 37.944595 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.35
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5