1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 383046
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(O)(CO)CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)(O)CO)CC
• InChI: InChI=1S/C18H27N5O3/c1-3-21(4-2)10-14-8-19-16-15(9-20-23(16)11-14)17(25)22-7-5-6-18(26,12-22)13-24/h8-9,11,24,26H,3-7,10,12-13H2,1-2H3
• InChIKey: GVKNZCATASLIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559285
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2094972
• LogD (pH = 7.4): -1.4490705
• Log P: -0.38489306
• 摩尔折射率: 110.3707 cm^3
• 极化性: 37.55937 Å^3
• 极化表面积: 94.2 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: 6
• 质子供体: 2
• Log P: -2.63
• LOG S: -0.9
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 6