2-methyl-7-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 665808
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H19N5O2/c1-11-16(23-17(20-11)13-6-4-3-5-7-13)19(26)24-9-8-14-15(10-24)21-12(2)22-18(14)25/h3-7H,8-10H2,1-2H3,(H,20,23)(H,21,22,25)
• InChIKey: KTIUPVYXBFMVAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.202648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8433667
• LogD (pH = 7.4): 0.8435349
• Log P: 0.84962356
• 摩尔折射率: 108.8406 cm^3
• 极化性: 36.987488 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.0
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2