N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 496295
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c12c(C(=O)NC3CN(CC4CCCCC4)CCC3)cnn1cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C21H31N5O2/c27-10-8-17-11-22-20-19(12-23-26(20)14-17)21(28)24-18-7-4-9-25(15-18)13-16-5-2-1-3-6-16/h11-12,14,16,18,27H,1-10,13,15H2,(H,24,28)
• InChIKey: LAUNXJNBJDCVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.907912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4061986
• LogD (pH = 7.4): 0.1314625
• Log P: 1.8470927
• 摩尔折射率: 120.2949 cm^3
• 极化性: 41.629974 Å^3
• 极化表面积: 82.76 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: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.12
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 6