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

• ChemBase编号: 687448
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c12n(nc(c1)CN(Cc1c(ccs1)C)C)CCN(c1nc(ccn1)C)C2
• Canonical SMILES: CN(Cc1sccc1C)Cc1cc2n(n1)CCN(C2)c1nccc(n1)C
• InChI: InChI=1S/C19H24N6S/c1-14-5-9-26-18(14)13-23(3)11-16-10-17-12-24(7-8-25(17)22-16)19-20-6-4-15(2)21-19/h4-6,9-10H,7-8,11-13H2,1-3H3
• InChIKey: QKYIHDISOPCGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(4-methylpyrimidin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: methyl({[5-(4-methylpyrimidin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-1-[5-(4-methyl-2-pyrimidinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3297406
• LogD (pH = 7.4): 2.8315601
• Log P: 3.0423894
• 摩尔折射率: 117.6771 cm^3
• 极化性: 39.609375 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.83
• LOG S: -3.3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5