N2-[1-(9H-purin-6-yl)piperidin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 525920
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: c12c(N3CCC(CC3)NCCNc3cnccc3)ncnc1[nH]cn2
• Canonical SMILES: C(NC1CCN(CC1)c1ncnc2c1nc[nH]2)CNc1cccnc1
• InChI: InChI=1S/C17H22N8/c1-2-14(10-18-5-1)20-7-6-19-13-3-8-25(9-4-13)17-15-16(22-11-21-15)23-12-24-17/h1-2,5,10-13,19-20H,3-4,6-9H2,(H,21,22,23,24)
• InChIKey: CTJRGXBTTKSOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(9H-purin-6-yl)piperidin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-[1-(9H-purin-6-yl)piperidin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: N-[1-(9H-purin-6-yl)piperidin-4-yl]-N'-pyridin-3-ylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 10.048399
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.443917
• LogD (pH = 7.4): -2.089154
• Log P: -0.37660965
• 摩尔折射率: 98.6098 cm^3
• 极化性: 36.864334 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.12
• LOG S: -2.07
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6