2-{2-[({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrimidin-4-amine

• ChemBase编号: 362465
• 分子式: C18H26N10O
• 平均质量: 398.46544
• 单一同位素质量: 398.2291055
• SMILES: c12n(nc(c1)CN(Cc1n(cnn1)CCOC)C)CCN(c1nc(ccn1)N)C2
• Canonical SMILES: COCCn1cnnc1CN(Cc1nn2c(c1)CN(CC2)c1nccc(n1)N)C
• InChI: InChI=1S/C18H26N10O/c1-25(12-17-23-21-13-27(17)7-8-29-2)10-14-9-15-11-26(5-6-28(15)24-14)18-20-4-3-16(19)22-18/h3-4,9,13H,5-8,10-12H2,1-2H3,(H2,19,20,22)
• InChIKey: PZTLCCRNBWQSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrimidin-4-amine
• IUPAC传统名: 2-{2-[({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrimidin-4-amine
• 别名: 2-[2-{[{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -1.8892114
• LogD (pH = 7.4): -0.7424547
• Log P: -0.57880664
• 摩尔折射率: 124.6066 cm^3
• 极化性: 40.69756 Å^3
• 极化表面积: 116.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.36
• 极化表面积: 116.04 Å^2
• 可自由旋转的化学键: 8