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

• ChemBase编号: 735983
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)C(c1ccccc1)C1CCCC1)CC2
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C20H24N4O2/c21-20-22-16-12-24(11-10-15(16)18(25)23-20)19(26)17(14-8-4-5-9-14)13-6-2-1-3-7-13/h1-3,6-7,14,17H,4-5,8-12H2,(H3,21,22,23,25)
• InChIKey: UOSICXGZWXCRHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7491026
• LogD (pH = 7.4): 1.7535695
• Log P: 1.7616837
• 摩尔折射率: 99.9806 cm^3
• 极化性: 37.964775 Å^3
• 极化表面积: 87.79 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: 2
• Log P: 3.04
• LOG S: -4.37
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 3