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

• ChemBase编号: 369645
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)c2nccn2CC2CC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C17H22N8/c18-17-22-14-13(20-10-21-14)16(23-17)24-6-1-2-12(9-24)15-19-5-7-25(15)8-11-3-4-11/h5,7,10-12H,1-4,6,8-9H2,(H3,18,20,21,22,23)
• InChIKey: TXJRSAAIQNCXLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.885741
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.753876
• LogD (pH = 7.4): 1.4373889
• Log P: 1.6902748
• 摩尔折射率: 96.8503 cm^3
• 极化性: 35.849236 Å^3
• 极化表面积: 101.54 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: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.19
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 4