2-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl}methyl)benzonitrile

• ChemBase编号: 6346
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: c12c(nc(N3CCC[C@H](C3)N)n2Cc2ccccc2C#N)n(c(=O)n(C)c1=O)C
• Canonical SMILES: N#Cc1ccccc1Cn1c(nc2c1c(=O)n(C)c(=O)n2C)N1CCC[C@H](C1)N
• InChI: InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1
• InChIKey: XJNKUWDMCBZMTG-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl}methyl)benzonitrile
• IUPAC传统名: 2-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl}methyl)benzonitrile
• 别名: 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE

登记号

• PubChem SID: 162103460
• PubChem CID: 6914643

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5175056
• LogD (pH = 7.4): -0.86565673
• Log P: 1.4957983
• 摩尔折射率: 109.2283 cm^3
• 极化性: 40.347725 Å^3
• 极化表面积: 111.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.03
• LOG S: -2.66
• 溶解度: 8.61e-01 g/l

详细说明

DrugBank - DB08743

Drug information: experimental