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

• ChemBase编号: 582851
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCC1CCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCC1CCCC1
• InChI: InChI=1S/C19H28N4O2/c24-18(6-5-15-3-1-2-4-15)23-8-7-16-17(13-23)20-14-21-19(16)22-9-11-25-12-10-22/h14-15H,1-13H2
• InChIKey: UAMFZVZSSSZJAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-(3-cyclopentylpropanoyl)-4-morpholin-4-yl-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): 2.1086588
• LogD (pH = 7.4): 2.1252754
• Log P: 2.1254916
• 摩尔折射率: 97.9175 cm^3
• 极化性: 37.01832 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.88
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4