{4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]oxan-4-yl}methanol

• ChemBase编号: 651178
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n12c(cc(nc1ccn2)CC)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1cc(CC)nc2n1ncc2)C
• InChI: InChI=1S/C16H24N4O2/c1-3-13-10-15(20-14(18-13)4-7-17-20)19(2)11-16(12-21)5-8-22-9-6-16/h4,7,10,21H,3,5-6,8-9,11-12H2,1-2H3
• InChIKey: IQKPGPNSQBVUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]oxan-4-yl}methanol
• IUPAC传统名: {4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]oxan-4-yl}methanol
• 别名: (4-{[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.062678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2011822
• LogD (pH = 7.4): 1.2012295
• Log P: 1.20123
• 摩尔折射率: 96.1402 cm^3
• 极化性: 32.45532 Å^3
• 极化表面积: 62.89 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.52
• 极化表面积: 62.89 Å^2
• 可自由旋转的化学键: 5