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

• ChemBase编号: 425923
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(C1CC1)C1CCCCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(C1CC1)C1CCCCC1)CC
• InChI: InChI=1S/C21H31N5O/c1-3-24(4-2)14-16-12-22-20-19(13-23-25(20)15-16)21(27)26(18-10-11-18)17-8-6-5-7-9-17/h12-13,15,17-18H,3-11,14H2,1-2H3
• InChIKey: ISCCHNVLQJTMDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.046221443
• LogD (pH = 7.4): 1.8066505
• Log P: 2.870813
• 摩尔折射率: 118.9107 cm^3
• 极化性: 41.075413 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.77
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7