N-{4-[({2-[(3-methylpyridin-2-yl)amino]ethyl}carbamoyl)methyl]phenyl}butanamide

• ChemBase编号: 667137
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(ncccc1C)NCCNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C20H26N4O2/c1-3-5-18(25)24-17-9-7-16(8-10-17)14-19(26)21-12-13-23-20-15(2)6-4-11-22-20/h4,6-11H,3,5,12-14H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: IAFMJWRUPFDTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({2-[(3-methylpyridin-2-yl)amino]ethyl}carbamoyl)methyl]phenyl}butanamide
• IUPAC传统名: N-{4-[({2-[(3-methylpyridin-2-yl)amino]ethyl}carbamoyl)methyl]phenyl}butanamide
• 别名: N-{4-[2-({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)-2-oxoethyl]phenyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.160684
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3223991
• LogD (pH = 7.4): 2.4047768
• Log P: 2.575248
• 摩尔折射率: 105.656 cm^3
• 极化性: 39.062637 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.61
• LOG S: -4.01
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 9