N-{4-oxo-4-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]butyl}acetamide

• ChemBase编号: 380501
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)CCCNC(=O)C)CC2
• Canonical SMILES: CC(=O)NCCCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C18H21N5O3/c1-12(24)19-9-4-6-16(25)23-10-7-13-15(11-23)21-17(22-18(13)26)14-5-2-3-8-20-14/h2-3,5,8H,4,6-7,9-11H2,1H3,(H,19,24)(H,21,22,26)
• InChIKey: GPYHYLGTFFLPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-oxo-4-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]butyl}acetamide
• IUPAC传统名: N-{4-oxo-4-[4-oxo-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]butyl}acetamide
• 别名: N-[4-oxo-4-(4-oxo-2-pyridin-2-yl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.691445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0543932
• LogD (pH = 7.4): -1.0726546
• Log P: -1.0535197
• 摩尔折射率: 95.7355 cm^3
• 极化性: 36.066166 Å^3
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.79
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5