N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 766634
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c(CNC(=O)c2ccncc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(c1ccncc1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H21N5O/c1-25(14-9-18-6-2-3-10-22-18)19-17(5-4-11-23-19)15-24-20(26)16-7-12-21-13-8-16/h2-8,10-13H,9,14-15H2,1H3,(H,24,26)
• InChIKey: KCAWAHSCKZHNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-4-carboxamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.095858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89652646
• LogD (pH = 7.4): 1.8340306
• Log P: 1.8644772
• 摩尔折射率: 101.7069 cm^3
• 极化性: 38.078117 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -4.28
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7