4-[7-(oxolane-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 792910
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)C1COCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)C1COCC1
• InChI: InChI=1S/C16H22N4O3/c21-16(12-2-6-23-10-12)20-3-1-13-14(9-20)17-11-18-15(13)19-4-7-22-8-5-19/h11-12H,1-10H2
• InChIKey: SRECYEPKARZXGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(oxolane-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(oxolane-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 4-morpholin-4-yl-7-(tetrahydrofuran-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.061100077
• LogD (pH = 7.4): -0.044483628
• Log P: -0.044267517
• 摩尔折射率: 86.1359 cm^3
• 极化性: 32.23471 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.13
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2