N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 756555
• 分子式: C17H25N9O
• 平均质量: 371.4401
• 单一同位素质量: 371.21820647
• SMILES: c12c(N3CCC(NCc4n(cnn4)CCCOC)CC3)ncnc1[nH]cn2
• Canonical SMILES: COCCCn1cnnc1CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H25N9O/c1-27-8-2-5-26-12-23-24-14(26)9-18-13-3-6-25(7-4-13)17-15-16(20-10-19-15)21-11-22-17/h10-13,18H,2-9H2,1H3,(H,19,20,21,22)
• InChIKey: IFZHUPKKDKQBCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.844054
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.3236654
• LogD (pH = 7.4): -1.5145525
• Log P: -0.99490654
• 摩尔折射率: 104.4001 cm^3
• 极化性: 38.721394 Å^3
• 极化表面积: 109.67 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: 2
• Log P: 0.24
• LOG S: -2.42
• 极化表面积: 109.67 Å^2
• 可自由旋转的化学键: 8