(4-{[(6-methoxypyrimidin-4-yl)(methyl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 836298
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(cc(ncn1)OC)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1ncnc(c1)OC)C
• InChI: InChI=1S/C13H21N3O3/c1-16(11-7-12(18-2)15-10-14-11)8-13(9-17)3-5-19-6-4-13/h7,10,17H,3-6,8-9H2,1-2H3
• InChIKey: HVPVXLXURWYFFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062669
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.63397926
• LogD (pH = 7.4): 0.7070223
• Log P: 0.70803964
• 摩尔折射率: 73.7074 cm^3
• 极化性: 27.550247 Å^3
• 极化表面积: 67.71 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: 1
• Log P: 0.88
• LOG S: -1.9
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 5