(4-{[methyl({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl})amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 625949
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-25(14-21(15-26)8-11-27-12-9-21)20-17-7-10-22-13-18(17)23-19(24-20)16-5-3-2-4-6-16/h2-6,22,26H,7-15H2,1H3
• InChIKey: XHOZJZSEDOGMSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[methyl({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl})amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[methyl({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl})amino]methyl}oxan-4-yl)methanol
• 别名: (4-{[methyl(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.062668
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.0943831
• LogD (pH = 7.4): 1.6610392
• Log P: 2.4578936
• 摩尔折射率: 118.3772 cm^3
• 极化性: 41.505196 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -1.72
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5