(4-{[methyl({5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl})amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 611051
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1ncnc(c1C)Oc1cccnc1C)C
• InChI: InChI=1S/C19H26N4O3/c1-14-17(23(3)11-19(12-24)6-9-25-10-7-19)21-13-22-18(14)26-16-5-4-8-20-15(16)2/h4-5,8,13,24H,6-7,9-12H2,1-3H3
• InChIKey: CJDZILRMGDTDBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[methyl({5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl})amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[methyl({5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl})amino]methyl}oxan-4-yl)methanol
• 别名: {4-[(methyl{5-methyl-6-[(2-methyl-3-pyridinyl)oxy]-4-pyrimidinyl}amino)methyl]tetrahydro-2H-pyran-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.062668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5248154
• LogD (pH = 7.4): 1.7884225
• Log P: 1.7931173
• 摩尔折射率: 100.9608 cm^3
• 极化性: 37.97173 Å^3
• 极化表面积: 80.6 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: 2.87
• LOG S: -4.26
• 极化表面积: 80.6 Å^2
• 可自由旋转的化学键: 6