6-[(diethylamino)methyl]-N-[(1-hydroxycyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 343971
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCC1(O)CCCCC1)CC
• InChI: InChI=1S/C19H29N5O2/c1-3-23(4-2)12-15-10-20-17-16(11-22-24(17)13-15)18(25)21-14-19(26)8-6-5-7-9-19/h10-11,13,26H,3-9,12,14H2,1-2H3,(H,21,25)
• InChIKey: CROBOIMJILTZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[(1-hydroxycyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[(1-hydroxycyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[(1-hydroxycyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.742688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4095019
• LogD (pH = 7.4): 0.3509024
• Log P: 1.4152389
• 摩尔折射率: 112.9847 cm^3
• 极化性: 38.751446 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.52
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 7