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

• ChemBase编号: 464827
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n12c(nc(cc1NCCN1CC(CO)CCC1)c1ccccc1)cc(n2)C
• Canonical SMILES: OCC1CCCN(C1)CCNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-16-12-21-23-19(18-7-3-2-4-8-18)13-20(26(21)24-16)22-9-11-25-10-5-6-17(14-25)15-27/h2-4,7-8,12-13,17,22,27H,5-6,9-11,14-15H2,1H3
• InChIKey: JLURPILCOHDFSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8382543
• LogD (pH = 7.4): 0.8533352
• Log P: 2.2183492
• 摩尔折射率: 119.039 cm^3
• 极化性: 42.40292 Å^3
• 极化表面积: 65.69 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: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.28
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 6