5-ethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 336398
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n12c(nc(cc1NCC1(N3CCOCC3)CCCCC1)CC)ccn2
• Canonical SMILES: CCc1cc(NCC2(CCCCC2)N2CCOCC2)n2c(n1)ccn2
• InChI: InChI=1S/C19H29N5O/c1-2-16-14-18(24-17(22-16)6-9-21-24)20-15-19(7-4-3-5-8-19)23-10-12-25-13-11-23/h6,9,14,20H,2-5,7-8,10-13,15H2,1H3
• InChIKey: GCRFLYJYQBOJKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-{[1-(4-morpholinyl)cyclohexyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35473397
• LogD (pH = 7.4): 2.069825
• Log P: 2.570131
• 摩尔折射率: 110.4365 cm^3
• 极化性: 38.14448 Å^3
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.22
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 5