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

• ChemBase编号: 671906
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: n1n2c(cc1CN(Cc1ncncc1)C)CNCC2
• Canonical SMILES: CN(Cc1ccncn1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H18N6/c1-18(8-11-2-3-15-10-16-11)9-12-6-13-7-14-4-5-19(13)17-12/h2-3,6,10,14H,4-5,7-9H2,1H3
• InChIKey: VXDLCSVNBTYKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})(pyrimidin-4-ylmethyl)amine
• 别名: N-methyl-1-(4-pyrimidinyl)-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): -2.6501634
• LogD (pH = 7.4): -0.81625926
• Log P: -0.3867658
• 摩尔折射率: 84.8931 cm^3
• 极化性: 28.22465 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.61
• LOG S: -0.01
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4