5-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 672499
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: N1(C(=O)c2cnc(cc2)N)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C20H19N5O/c21-19-2-1-16(12-24-19)20(26)25-10-6-17(13-25)15-5-9-23-18(11-15)14-3-7-22-8-4-14/h1-5,7-9,11-12,17H,6,10,13H2,(H2,21,24)
• InChIKey: BKNGNXMACXEBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: 5-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidine-1-carbonyl}pyridin-2-amine
• 别名: 5-{[3-(2,4'-bipyridin-4-yl)pyrrolidin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0957062
• LogD (pH = 7.4): 1.317926
• Log P: 1.3214024
• 摩尔折射率: 100.3448 cm^3
• 极化性: 38.791977 Å^3
• 极化表面积: 85.0 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.36
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3