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

• ChemBase编号: 532857
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C(c1ccccc1)C1CCCC1)CC2)N(C)C
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C22H28N4O2/c1-25(2)22-23-18-14-26(13-12-17(18)20(27)24-22)21(28)19(16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16,19H,6-7,10-14H2,1-2H3,(H,23,24,27)
• InChIKey: VPFVDLLYSSGIDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2762208
• LogD (pH = 7.4): 2.2914896
• Log P: 2.301269
• 摩尔折射率: 110.0499 cm^3
• 极化性: 41.644577 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.67
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4