5-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase编号: 653171
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ncc(nc2)O)CC1)Cc1ccncc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H20N6O2/c26-17-12-22-16(11-23-17)19(27)24-8-3-15(4-9-24)18-21-7-10-25(18)13-14-1-5-20-6-2-14/h1-2,5-7,10-12,15H,3-4,8-9,13H2,(H,23,26)
• InChIKey: GVHNEJVOFOBGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC传统名: 5-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol
• 别名: 5-({4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.696354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4122962
• LogD (pH = 7.4): 0.4819641
• Log P: 0.51740956
• 摩尔折射率: 99.0825 cm^3
• 极化性: 37.36095 Å^3
• 极化表面积: 97.03 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: 1
• Log P: -1.05
• LOG S: -0.97
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4