2-{[2-(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 714342
• 分子式: C20H20N8O
• 平均质量: 388.4258
• 单一同位素质量: 388.1760073
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H20N8O/c29-19(17-24-20-23-8-3-10-28(20)25-17)26-11-5-15(6-12-26)18-22-9-13-27(18)14-16-4-1-2-7-21-16/h1-4,7-10,13,15H,5-6,11-12,14H2
• InChIKey: UVFLDSIDDJLTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[2-(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)imidazol-1-yl]methyl}pyridine
• 别名: 2-({4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.70776474
• LogD (pH = 7.4): 1.4646847
• Log P: 1.494159
• 摩尔折射率: 118.1595 cm^3
• 极化性: 39.74238 Å^3
• 极化表面积: 94.1 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: 6
• 质子供体: 0
• Log P: -0.84
• LOG S: -1.32
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 4