6-methyl-2-(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 654525
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c12c(N3CCC(CC3)NCCc3[nH]c(=O)cc(n3)C)ncnc1[nH]cn2
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H22N8O/c1-11-8-14(26)24-13(23-11)2-5-18-12-3-6-25(7-4-12)17-15-16(20-9-19-15)21-10-22-17/h8-10,12,18H,2-7H2,1H3,(H,23,24,26)(H,19,20,21,22)
• InChIKey: WFVASLGEWBPQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)pyrimidin-4(3H)-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.31
• 极化表面积: 115.48 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.984772
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.6154702
• LogD (pH = 7.4): -2.4865592
• Log P: -1.2434188
• 摩尔折射率: 99.793 cm^3
• 极化性: 37.21848 Å^3
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 5