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

• ChemBase编号: 745107
• 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)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)c2nccn2Cc2cccnc2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C19H21N9/c20-19-25-16-15(23-12-24-16)18(26-19)27-7-2-4-14(11-27)17-22-6-8-28(17)10-13-3-1-5-21-9-13/h1,3,5-6,8-9,12,14H,2,4,7,10-11H2,(H3,20,23,24,25,26)
• InChIKey: MPPUSSMEBLTKOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.877412
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.32213506
• LogD (pH = 7.4): 1.1728485
• Log P: 1.4164983
• 摩尔折射率: 107.364 cm^3
• 极化性: 39.745148 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: 1.17
• LOG S: -1.64
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 4