(4-{[(4,6-dimethoxypyrimidin-2-yl)(methyl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 629529
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: c1(nc(cc(n1)OC)OC)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nc(OC)cc(n1)OC)C
• InChI: InChI=1S/C14H23N3O4/c1-17(9-14(10-18)4-6-21-7-5-14)13-15-11(19-2)8-12(16-13)20-3/h8,18H,4-7,9-10H2,1-3H3
• InChIKey: SEQBIQYPIUQKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(4,6-dimethoxypyrimidin-2-yl)(methyl)amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[(4,6-dimethoxypyrimidin-2-yl)(methyl)amino]methyl}oxan-4-yl)methanol
• 别名: (4-{[(4,6-dimethoxy-2-pyrimidinyl)(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.062593
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2007638
• LogD (pH = 7.4): 1.2287849
• Log P: 1.2291543
• 摩尔折射率: 80.1166 cm^3
• 极化性: 30.102188 Å^3
• 极化表面积: 76.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.25
• 极化表面积: 76.94 Å^2
• 可自由旋转的化学键: 6