3-{[3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]methyl}phenol

• ChemBase编号: 771777
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CN(Cc2cc(O)ccc2)CCC1)CC
• Canonical SMILES: CCc1cc(NC2CCCN(C2)Cc2cccc(c2)O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C22H29N5O/c1-4-18-12-21(27-22(24-18)15(2)16(3)25-27)23-19-8-6-10-26(14-19)13-17-7-5-9-20(28)11-17/h5,7,9,11-12,19,23,28H,4,6,8,10,13-14H2,1-3H3
• InChIKey: VGBZMBMTZCYBPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]methyl}phenol
• 别名: 3-({3-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.4462185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0343497
• LogD (pH = 7.4): 2.8013139
• Log P: 3.398758
• 摩尔折射率: 123.8956 cm^3
• 极化性: 42.691887 Å^3
• 极化表面积: 65.69 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: 2
• Log P: 3.72
• LOG S: -3.56
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 5