2-{[(3-phenylphenyl)methyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 680306
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: [nH]1c(=O)c2c(nc1NCc1cc(c3ccccc3)ccc1)CNCC2
• Canonical SMILES: O=c1[nH]c(NCc2cccc(c2)c2ccccc2)nc2c1CCNC2
• InChI: InChI=1S/C20H20N4O/c25-19-17-9-10-21-13-18(17)23-20(24-19)22-12-14-5-4-8-16(11-14)15-6-2-1-3-7-15/h1-8,11,21H,9-10,12-13H2,(H2,22,23,24,25)
• InChIKey: IFSAQAXIFUXJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-phenylphenyl)methyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[(3-phenylphenyl)methyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-[(3-biphenylylmethyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.104089
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.36914366
• LogD (pH = 7.4): 1.3469625
• Log P: 1.9533969
• 摩尔折射率: 99.0923 cm^3
• 极化性: 38.94013 Å^3
• 极化表面积: 65.52 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: 3
• Log P: 3.44
• LOG S: -4.56
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4