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

• ChemBase编号: 344186
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CC1c3c(CC1)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H26N4O2/c27-21(13-17-6-5-16-3-1-2-4-18(16)17)26-8-7-19-20(14-26)23-15-24-22(19)25-9-11-28-12-10-25/h1-4,15,17H,5-14H2
• InChIKey: OEMIASMXPTVZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-(2,3-dihydro-1H-inden-1-ylacetyl)-4-morpholin-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): 2.422178
• LogD (pH = 7.4): 2.4387949
• Log P: 2.4390109
• 摩尔折射率: 109.2507 cm^3
• 极化性: 40.999187 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.11
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3