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

• ChemBase编号: 837487
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(CNC(=O)c2cc(ncc2)OC)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: COc1nccc(c1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H23N5O2/c1-26(13-9-18-7-3-4-10-22-18)20-17(6-5-11-24-20)15-25-21(27)16-8-12-23-19(14-16)28-2/h3-8,10-12,14H,9,13,15H2,1-2H3,(H,25,27)
• InChIKey: FVZUXISTBDYFII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.734512
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3363851
• LogD (pH = 7.4): 2.2708557
• Log P: 2.3012633
• 摩尔折射率: 108.4836 cm^3
• 极化性: 40.603687 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.19
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8