N-cyclopropyl-2-[4-({[2-(pyridin-4-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 832019
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(Nc1ccc(CC(=O)NC2CC2)cc1)NCCc1ccncc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CC(=O)NC1CC1)NCCc1ccncc1
• InChI: InChI=1S/C19H22N4O2/c24-18(22-16-5-6-16)13-15-1-3-17(4-2-15)23-19(25)21-12-9-14-7-10-20-11-8-14/h1-4,7-8,10-11,16H,5-6,9,12-13H2,(H,22,24)(H2,21,23,25)
• InChIKey: SBZHGQMDUIJAJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-({[2-(pyridin-4-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-({[2-(pyridin-4-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-cyclopropyl-2-[4-({[(2-pyridin-4-ylethyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.563776
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3003
• LogD (pH = 7.4): 1.4148585
• Log P: 1.4165949
• 摩尔折射率: 96.9428 cm^3
• 极化性: 36.564106 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: 0.5
• LOG S: -0.8
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7