2-methyl-7-{4-[4-(propan-2-yl)phenyl]butanoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 404105
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCCc1ccc(cc1)C(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)CCCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H27N3O2/c1-14(2)17-9-7-16(8-10-17)5-4-6-20(25)24-12-11-18-19(13-24)22-15(3)23-21(18)26/h7-10,14H,4-6,11-13H2,1-3H3,(H,22,23,26)
• InChIKey: LLSXSWUBEMKZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{4-[4-(propan-2-yl)phenyl]butanoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[4-(4-isopropylphenyl)butanoyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[4-(4-isopropylphenyl)butanoyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.472141
• LogD (pH = 7.4): 2.466477
• Log P: 2.4722235
• 摩尔折射率: 103.4507 cm^3
• 极化性: 39.31652 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.9
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5