[4-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 488766
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C19H26N4O2/c1-14-4-5-16(15(2)21-14)17-6-9-20-18(22-17)23(3)12-19(13-24)7-10-25-11-8-19/h4-6,9,24H,7-8,10-13H2,1-3H3
• InChIKey: VJJZMSYALZAQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}methyl)oxan-4-yl]methanol
• 别名: (4-{[[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.062593
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9450452
• LogD (pH = 7.4): 1.4223274
• Log P: 1.4337255
• 摩尔折射率: 98.3535 cm^3
• 极化性: 38.57489 Å^3
• 极化表面积: 71.37 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: 2.21
• LOG S: -3.58
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 5