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

• ChemBase编号: 580601
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1c(nc2c(c1NCCCc1ccccc1)CCN(C2)C(=O)C)c1ccncc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C23H25N5O/c1-17(29)28-15-11-20-21(16-28)26-22(19-9-13-24-14-10-19)27-23(20)25-12-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,13-14H,5,8,11-12,15-16H2,1H3,(H,25,26,27)
• InChIKey: PDIFERVQRJBTQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.614807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1722243
• LogD (pH = 7.4): 3.2033083
• Log P: 3.2037184
• 摩尔折射率: 126.0537 cm^3
• 极化性: 43.78638 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.07
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6