1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-5-phenylpentan-1-one

• ChemBase编号: 617092
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCCCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCCCc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c27-21(9-5-4-8-18-6-2-1-3-7-18)26-11-10-19-20(16-26)23-17-24-22(19)25-12-14-28-15-13-25/h1-3,6-7,17H,4-5,8-16H2
• InChIKey: BGVFAXLKYDHIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-5-phenylpentan-1-one
• IUPAC传统名: 1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-5-phenylpentan-1-one
• 别名: 4-morpholin-4-yl-7-(5-phenylpentanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9746008
• LogD (pH = 7.4): 2.9912176
• Log P: 2.9914336
• 摩尔折射率: 110.6651 cm^3
• 极化性: 41.728714 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.09
• LOG S: -3.76
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6