1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 664334
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1CC=CC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CC=CC1)c1ccccn1
• InChI: InChI=1S/C18H19N5O/c1-13(24)23-11-7-14-16(12-23)20-17(15-6-2-3-8-19-15)21-18(14)22-9-4-5-10-22/h2-6,8H,7,9-12H2,1H3
• InChIKey: INKLICAELAZWDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1836882
• LogD (pH = 7.4): 2.184744
• Log P: 2.1847575
• 摩尔折射率: 104.2975 cm^3
• 极化性: 35.138283 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.0
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2