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

• ChemBase编号: 682691
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)N1Cc2c(C1)cccc2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1Cc2c(C1)cccc2)c1ccncc1
• InChI: InChI=1S/C22H21N5O/c1-15(28)26-11-8-19-20(14-26)24-21(16-6-9-23-10-7-16)25-22(19)27-12-17-4-2-3-5-18(17)13-27/h2-7,9-10H,8,11-14H2,1H3
• InChIKey: ZDOCMYLKADQJJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-isoindol-2-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-(1,3-dihydroisoindol-2-yl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-4-(1,3-dihydro-2H-isoindol-2-yl)-2-pyridin-4-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): 2.8913193
• LogD (pH = 7.4): 2.9122853
• Log P: 2.9125588
• 摩尔折射率: 119.4871 cm^3
• 极化性: 41.27905 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: 1.44
• LOG S: -3.14
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2