2-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidine-1-carbonyl}pyrazine

• ChemBase编号: 409796
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: N1(C(=O)c2nccnc2)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: O=C(c1cnccn1)N1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C19H17N5O/c25-19(18-12-21-8-9-23-18)24-10-4-16(13-24)15-3-7-22-17(11-15)14-1-5-20-6-2-14/h1-3,5-9,11-12,16H,4,10,13H2
• InChIKey: WLORUXJAWSIQMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidine-1-carbonyl}pyrazine
• 别名: 4-[1-(pyrazin-2-ylcarbonyl)pyrrolidin-3-yl]-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.683181
• LogD (pH = 7.4): 0.72351444
• Log P: 0.7240488
• 摩尔折射率: 92.802 cm^3
• 极化性: 36.760525 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.88
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3