methyl({[1-(morpholin-4-yl)cyclohexyl]methyl}){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine

• ChemBase编号: 769466
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1n2c(cc1CN(CC1(N3CCOCC3)CCCCC1)C)CNCC2
• Canonical SMILES: CN(CC1(CCCCC1)N1CCOCC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H33N5O/c1-22(15-17-13-18-14-20-7-8-24(18)21-17)16-19(5-3-2-4-6-19)23-9-11-25-12-10-23/h13,20H,2-12,14-16H2,1H3
• InChIKey: JTDVFQXAQMVOKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(morpholin-4-yl)cyclohexyl]methyl}){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: methyl({[1-(morpholin-4-yl)cyclohexyl]methyl}){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: N-methyl-1-[1-(4-morpholinyl)cyclohexyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6080515
• LogD (pH = 7.4): -0.1612556
• Log P: 1.2539829
• 摩尔折射率: 112.1358 cm^3
• 极化性: 39.600426 Å^3
• 极化表面积: 45.56 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: 1
• Log P: 0.58
• LOG S: -1.22
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 5