N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 728073
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C18H25N5O2/c24-17(15-13-16-19-7-4-8-23(16)21-15)20-14-18(5-2-1-3-6-18)22-9-11-25-12-10-22/h4,7-8,13H,1-3,5-6,9-12,14H2,(H,20,24)
• InChIKey: GRNYJNVHKFYBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8979845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12180789
• LogD (pH = 7.4): 1.489257
• Log P: 1.6363226
• 摩尔折射率: 105.3741 cm^3
• 极化性: 36.267372 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.19
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4