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

• ChemBase编号: 783804
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2nccnc2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(c1nccnc1)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H20N6O/c26-19(17-13-20-7-8-22-17)24-10-4-15(5-11-24)18-23-9-12-25(18)14-16-3-1-2-6-21-16/h1-3,6-9,12-13,15H,4-5,10-11,14H2
• InChIKey: JNIAYOYVKNGWTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4461645
• LogD (pH = 7.4): 0.27908802
• Log P: 0.30798924
• 摩尔折射率: 96.2659 cm^3
• 极化性: 36.72986 Å^3
• 极化表面积: 76.8 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: 0
• Log P: -0.7
• LOG S: -1.15
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4