6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine

• ChemBase编号: 578284
• 分子式: C19H21N9
• 平均质量: 375.43034
• 单一同位素质量: 375.19199172
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)c2nccn2Cc2cccnc2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C19H21N9/c20-19-25-16-15(23-12-24-16)18(26-19)27-7-3-14(4-8-27)17-22-6-9-28(17)11-13-2-1-5-21-10-13/h1-2,5-6,9-10,12,14H,3-4,7-8,11H2,(H3,20,23,24,25,26)
• InChIKey: YNDSOTGWMBYPQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine
• IUPAC传统名: 6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine
• 别名: 6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine

理论计算性质

JChem

• Acid pKa: 9.914246
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.13786303
• LogD (pH = 7.4): 0.9714624
• Log P: 1.2605908
• 摩尔折射率: 107.518 cm^3
• 极化性: 39.745537 Å^3
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.61
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 4