(4-{[methyl(4-methylpyrimidin-2-yl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 863651
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(nc(ccn1)C)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nccc(n1)C)C
• InChI: InChI=1S/C13H21N3O2/c1-11-3-6-14-12(15-11)16(2)9-13(10-17)4-7-18-8-5-13/h3,6,17H,4-5,7-10H2,1-2H3
• InChIKey: UYBHYXAYGYIEON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46757331
• LogD (pH = 7.4): 0.4867023
• Log P: 0.48695204
• 摩尔折射率: 71.1547 cm^3
• 极化性: 26.771482 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.01
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4