7-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 530192
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(n1cccc1)Cc1nc[nH]c1)CC2
• Canonical SMILES: O=C(C(n1cccc1)Cc1c[nH]cn1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H20N6O2/c1-12-21-15-10-24(7-4-14(15)17(25)22-12)18(26)16(23-5-2-3-6-23)8-13-9-19-11-20-13/h2-3,5-6,9,11,16H,4,7-8,10H2,1H3,(H,19,20)(H,21,22,25)
• InChIKey: IMUCRYVGYGEKHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1614377
• LogD (pH = 7.4): -0.4370442
• Log P: -0.3816837
• 摩尔折射率: 95.9803 cm^3
• 极化性: 36.17854 Å^3
• 极化表面积: 95.38 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: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.08
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4