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

• ChemBase编号: 691967
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: n1n2c(cc1CN(CC1CCN(CC1)CCOC)C)CNCC2
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C17H31N5O/c1-20(13-15-3-6-21(7-4-15)9-10-23-2)14-16-11-17-12-18-5-8-22(17)19-16/h11,15,18H,3-10,12-14H2,1-2H3
• InChIKey: BYHIMPUGKGVCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-methyl-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): -7.2421994
• LogD (pH = 7.4): -2.3980238
• Log P: 0.17123091
• 摩尔折射率: 105.451 cm^3
• 极化性: 36.645508 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -0.26
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 7