{4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]oxan-4-yl}methanol

• ChemBase编号: 436820
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H22N4O2/c1-11-7-12(2)20-15-13(11)14(18-10-19-15)17-8-16(9-21)3-5-22-6-4-16/h7,10,21H,3-6,8-9H2,1-2H3,(H,17,18,19,20)
• InChIKey: NOASQEYWKDPMER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062987
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7524457
• LogD (pH = 7.4): 0.7632982
• Log P: 0.7634384
• 摩尔折射率: 87.8227 cm^3
• 极化性: 32.626987 Å^3
• 极化表面积: 80.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.8
• 极化表面积: 80.16 Å^2
• 可自由旋转的化学键: 4