N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 580932
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c12c(N3CCC(NCC4(N(C)C)CCOCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: CN(C1(CCOCC1)CNC1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C18H29N7O/c1-24(2)18(5-9-26-10-6-18)11-19-14-3-7-25(8-4-14)17-15-16(21-12-20-15)22-13-23-17/h12-14,19H,3-11H2,1-2H3,(H,20,21,22,23)
• InChIKey: SNQDRQOYSPLKJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.737836
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.107201
• LogD (pH = 7.4): -3.0790665
• Log P: -0.92929083
• 摩尔折射率: 102.8681 cm^3
• 极化性: 39.568577 Å^3
• 极化表面积: 82.2 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: 6
• 质子供体: 2
• Log P: 0.99
• LOG S: -1.66
• 极化表面积: 82.2 Å^2
• 可自由旋转的化学键: 5