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

• ChemBase编号: 651579
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(NC(C1CC1)c1nccc(c1)C)Nc1c(cc(C(=O)NCC)cc1)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-4-22-20(26)16-7-8-17(14(3)12-16)24-21(27)25-19(15-5-6-15)18-11-13(2)9-10-23-18/h7-12,15,19H,4-6H2,1-3H3,(H,22,26)(H2,24,25,27)
• InChIKey: QCUFKJLWRILFTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042918
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0641527
• LogD (pH = 7.4): 3.1388118
• Log P: 3.13986
• 摩尔折射率: 106.9213 cm^3
• 极化性: 39.87482 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.63
• LOG S: -2.82
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6