7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 763137
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(c1ccccc1)C1CCCC1)CC2
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C21H25N3O2/c1-14-22-18-13-24(12-11-17(18)20(25)23-14)21(26)19(16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16,19H,5-6,9-13H2,1H3,(H,22,23,25)
• InChIKey: KAXIVFJFESCQTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[cyclopentyl(phenyl)acetyl]-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): 2.0379765
• LogD (pH = 7.4): 2.0323157
• Log P: 2.0380626
• 摩尔折射率: 101.1818 cm^3
• 极化性: 38.665413 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.55
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3