3-[(2-methyl-1H-indol-5-yl)methyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 429130
• 分子式: C17H14N4O
• 平均质量: 290.31926
• 单一同位素质量: 290.11676109
• SMILES: n1(c(=O)c2c(nc1)ccnc2)Cc1cc2cc([nH]c2cc1)C
• Canonical SMILES: Cc1[nH]c2c(c1)cc(cc2)Cn1cnc2c(c1=O)cncc2
• InChI: InChI=1S/C17H14N4O/c1-11-6-13-7-12(2-3-15(13)20-11)9-21-10-19-16-4-5-18-8-14(16)17(21)22/h2-8,10,20H,9H2,1H3
• InChIKey: SCVVSFVIQJINFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-1H-indol-5-yl)methyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(2-methyl-1H-indol-5-yl)methyl]pyrido[4,3-d]pyrimidin-4-one
• 别名: 3-[(2-methyl-1H-indol-5-yl)methyl]pyrido[4,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.587198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7523441
• LogD (pH = 7.4): 1.7535268
• Log P: 1.7535418
• 摩尔折射率: 86.488 cm^3
• 极化性: 32.4842 Å^3
• 极化表面积: 61.35 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: 1.7
• LOG S: -2.77
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2