4-[({2-[cyclopentyl(methyl)amino]ethyl}(methyl)carbamoyl)amino]-3-methyl-N-(propan-2-yl)benzamide

• ChemBase编号: 597982
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(Nc1c(cc(C(=O)NC(C)C)cc1)C)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)C)NC(=O)N(CCN(C1CCCC1)C)C)C
• InChI: InChI=1S/C21H34N4O2/c1-15(2)22-20(26)17-10-11-19(16(3)14-17)23-21(27)25(5)13-12-24(4)18-8-6-7-9-18/h10-11,14-15,18H,6-9,12-13H2,1-5H3,(H,22,26)(H,23,27)
• InChIKey: DRGRLQAYEGGUHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.965738
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29091054
• LogD (pH = 7.4): 1.0861832
• Log P: 3.0592299
• 摩尔折射率: 112.0071 cm^3
• 极化性: 41.992744 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.53
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7