2-amino-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: 380917
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C18H18N6O2/c1-10-14(22-15(20-10)11-5-3-2-4-6-11)17(26)24-8-7-12-13(9-24)21-18(19)23-16(12)25/h2-6H,7-9H2,1H3,(H,20,22)(H3,19,21,23,25)
• InChIKey: LDWXCQGDFUDHIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-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-amino-7-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-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: 9.06674
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5521408
• LogD (pH = 7.4): 0.5647535
• Log P: 0.5732447
• 摩尔折射率: 107.6394 cm^3
• 极化性: 36.294918 Å^3
• 极化表面积: 116.47 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: 3
• Log P: 1.25
• LOG S: -2.82
• 极化表面积: 120.76 Å^2
• 可自由旋转的化学键: 2