3-({[cyclopropyl(3-methylpyridin-2-yl)methyl]carbamoyl}amino)-N-(2-methylpropyl)benzamide

• ChemBase编号: 329440
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(NC(c1ncccc1C)C1CC1)Nc1cc(C(=O)NCC(C)C)ccc1
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)NC(=O)NC(c1ncccc1C)C1CC1)C
• InChI: InChI=1S/C22H28N4O2/c1-14(2)13-24-21(27)17-7-4-8-18(12-17)25-22(28)26-20(16-9-10-16)19-15(3)6-5-11-23-19/h4-8,11-12,14,16,20H,9-10,13H2,1-3H3,(H,24,27)(H2,25,26,28)
• InChIKey: QWEFQMXARAIWAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.14386
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4676576
• LogD (pH = 7.4): 3.5133162
• Log P: 3.513934
• 摩尔折射率: 110.8757 cm^3
• 极化性: 41.7933 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 2.97
• LOG S: -3.21
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7