2-hydroxy-3-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]butanamide

• ChemBase编号: 606960
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(CNC(=O)C(C(C)C)O)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CC(C(C(=O)NCc1cccnc1N(CCc1ccccn1)C)O)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)17(24)19(25)22-13-15-7-6-11-21-18(15)23(3)12-9-16-8-4-5-10-20-16/h4-8,10-11,14,17,24H,9,12-13H2,1-3H3,(H,22,25)
• InChIKey: JZSJUKFWXPQJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]butanamide
• IUPAC传统名: 2-hydroxy-3-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]butanamide
• 别名: 2-hydroxy-3-methyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.899916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.90209246
• LogD (pH = 7.4): 1.8365743
• Log P: 1.8669865
• 摩尔折射率: 98.385 cm^3
• 极化性: 37.586124 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -1.74
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8