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

• ChemBase编号: 638859
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C16H21N5O2/c1-3-14-17-6-9-20(14)8-5-15(22)21-7-4-12-13(10-21)18-11(2)19-16(12)23/h6,9H,3-5,7-8,10H2,1-2H3,(H,18,19,23)
• InChIKey: JHHVFGRILAIRRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[3-(2-ethylimidazol-1-yl)propanoyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[3-(2-ethyl-1H-imidazol-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: 9.22647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6499017
• LogD (pH = 7.4): -0.85855526
• Log P: -0.65586853
• 摩尔折射率: 86.4534 cm^3
• 极化性: 32.485737 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 0.19
• LOG S: -2.97
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4