2-(2-methoxyethoxy)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 333436
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)COCCOC)CC2)N1CCCC1
• Canonical SMILES: COCCOCC(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C
• InChI: InChI=1S/C17H26N4O3/c1-13-18-15-11-21(16(22)12-24-10-9-23-2)8-5-14(15)17(19-13)20-6-3-4-7-20/h3-12H2,1-2H3
• InChIKey: DOEKYLSWTXLBMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(2-methoxyethoxy)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-[(2-methoxyethoxy)acetyl]-2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.75802
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.670363
• LogD (pH = 7.4): 0.843274
• Log P: 0.8459954
• 摩尔折射率: 92.728 cm^3
• 极化性: 34.709328 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.11
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6