(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(2-methylpropyl)piperidin-3-yl)methanol

• ChemBase编号: 622597
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: n12c(N3CC(CC(C)C)(CO)CCC3)cc(nc1ccn2)CC
• Canonical SMILES: OCC1(CCCN(C1)c1cc(CC)nc2n1ncc2)CC(C)C
• InChI: InChI=1S/C18H28N4O/c1-4-15-10-17(22-16(20-15)6-8-19-22)21-9-5-7-18(12-21,13-23)11-14(2)3/h6,8,10,14,23H,4-5,7,9,11-13H2,1-3H3
• InChIKey: XNIYPCZSTMSMCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(2-methylpropyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(2-methylpropyl)piperidin-3-yl)methanol
• 别名: [1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-isobutyl-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1708918
• LogD (pH = 7.4): 3.170938
• Log P: 3.1709385
• 摩尔折射率: 103.2109 cm^3
• 极化性: 35.43067 Å^3
• 极化表面积: 53.66 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.24
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 5