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

• ChemBase编号: 335263
• 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)c1ncccc1)N1Cc2c(C1)cccc2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1Cc2c(C1)cccc2)c1ccccn1
• InChI: InChI=1S/C22H21N5O/c1-15(28)26-11-9-18-20(14-26)24-21(19-8-4-5-10-23-19)25-22(18)27-12-16-6-2-3-7-17(16)13-27/h2-8,10H,9,11-14H2,1H3
• InChIKey: VUTQRFNNCSIBQM-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-2-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-2-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-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): 3.2986286
• LogD (pH = 7.4): 3.2996588
• Log P: 3.299672
• 摩尔折射率: 119.1151 cm^3
• 极化性: 41.28747 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: 1.62
• LOG S: -3.29
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2