methyl({[1-(morpholin-4-yl)cyclohexyl]methyl}){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine

• ChemBase编号: 659086
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c12c(cnn1cccn2)CN(CC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: CN(CC1(CCCCC1)N1CCOCC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C19H29N5O/c1-22(15-17-14-21-24-9-5-8-20-18(17)24)16-19(6-3-2-4-7-19)23-10-12-25-13-11-23/h5,8-9,14H,2-4,6-7,10-13,15-16H2,1H3
• InChIKey: SBHVJOJVQSQBES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(morpholin-4-yl)cyclohexyl]methyl}){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine
• IUPAC传统名: methyl({[1-(morpholin-4-yl)cyclohexyl]methyl}){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine
• 别名: N-methyl-1-(1-morpholin-4-ylcyclohexyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1037294
• LogD (pH = 7.4): 0.6404536
• Log P: 2.1175528
• 摩尔折射率: 110.3137 cm^3
• 极化性: 38.610672 Å^3
• 极化表面积: 45.9 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: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.05
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 5