7-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 755811
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)COCc1nc3c([nH]1)ccc(c3)F)CC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H18FN5O3/c1-10-20-15-7-24(5-4-12(15)18(26)21-10)17(25)9-27-8-16-22-13-3-2-11(19)6-14(13)23-16/h2-3,6H,4-5,7-9H2,1H3,(H,22,23)(H,20,21,26)
• InChIKey: JKEABVBYMJJGPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.218242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51695275
• LogD (pH = 7.4): -0.45059153
• Log P: -0.4437846
• 摩尔折射率: 94.8559 cm^3
• 极化性: 36.75662 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.32
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 4