methyl({[5-(pyridin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase编号: 622222
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c12n(nc(c1)CN(Cc1cscc1)C)CCN(C2)c1ccncc1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)c1ccncc1)Cc1cscc1
• InChI: InChI=1S/C18H21N5S/c1-21(11-15-4-9-24-14-15)12-16-10-18-13-22(7-8-23(18)20-16)17-2-5-19-6-3-17/h2-6,9-10,14H,7-8,11-13H2,1H3
• InChIKey: ZSYVEKNQCNANRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(pyridin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: methyl({[5-(pyridin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-[5-(4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07159466
• LogD (pH = 7.4): 1.3883957
• Log P: 2.2922103
• 摩尔折射率: 109.4931 cm^3
• 极化性: 36.967117 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.02
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5