4-[2-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-2-yl)ethyl]phenol

• ChemBase编号: 765676
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(n2c(nc1)ccn2)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C21H24N4O2/c1-15-19(14-22-20-11-12-23-25(15)20)21(27)24-13-3-2-4-17(24)8-5-16-6-9-18(26)10-7-16/h6-7,9-12,14,17,26H,2-5,8,13H2,1H3
• InChIKey: GMNVCSSOSIRXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 4-[2-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-2-yl)ethyl]phenol
• 别名: 4-(2-{1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2147162
• LogD (pH = 7.4): 3.2114244
• Log P: 3.2147973
• 摩尔折射率: 115.5568 cm^3
• 极化性: 39.348335 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.38
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4