7-[3-(2-methylphenyl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 401812
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1cc(c3c(C)cccc3)ccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C21H19N3O2/c1-14-5-2-3-8-17(14)15-6-4-7-16(11-15)21(26)24-10-9-18-19(12-24)22-13-23-20(18)25/h2-8,11,13H,9-10,12H2,1H3,(H,22,23,25)
• InChIKey: IACPCEYAPJNFPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-methylphenyl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[3-(2-methylphenyl)benzoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2'-methyl-3-biphenylyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4697943
• LogD (pH = 7.4): 2.4657147
• Log P: 2.4698598
• 摩尔折射率: 101.6934 cm^3
• 极化性: 39.00457 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.44
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2