3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 639686
• 分子式: C16H13N5O
• 平均质量: 291.30732
• 单一同位素质量: 291.11201006
• SMILES: n1(c(=O)c2c(nc1)ccnc2)Cc1nc2n(c1)ccc(c2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)Cn1cnc2c(c1=O)cncc2
• InChI: InChI=1S/C16H13N5O/c1-11-3-5-20-8-12(19-15(20)6-11)9-21-10-18-14-2-4-17-7-13(14)16(21)22/h2-8,10H,9H2,1H3
• InChIKey: WBFUZVJYVOOTRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC传统名: 3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrido[4,3-d]pyrimidin-4-one
• 别名: 3-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrido[4,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36939865
• LogD (pH = 7.4): 0.7098248
• Log P: 0.8364154
• 摩尔折射率: 84.6492 cm^3
• 极化性: 30.247337 Å^3
• 极化表面积: 62.86 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: 0
• Log P: 0.77
• LOG S: -1.98
• 极化表面积: 65.08 Å^2
• 可自由旋转的化学键: 2