7-(2-amino-3-cyclopentylpropanoyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 857081
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C(CC1CCCC1)N)CC2
• Canonical SMILES: NC(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CC1CCCC1
• InChI: InChI=1S/C21H26N4O2/c22-17(12-14-6-4-5-7-14)21(27)25-11-10-16-18(13-25)23-19(24-20(16)26)15-8-2-1-3-9-15/h1-3,8-9,14,17H,4-7,10-13,22H2,(H,23,24,26)
• InChIKey: WXMWVPDFAISVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-amino-3-cyclopentylpropanoyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-amino-3-cyclopentylpropanoyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(3-cyclopentylalanyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.107082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.98440063
• LogD (pH = 7.4): 0.6280958
• Log P: 1.3415234
• 摩尔折射率: 104.9335 cm^3
• 极化性: 40.181244 Å^3
• 极化表面积: 87.79 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: 2
• Log P: 3.12
• LOG S: -4.54
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4