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

• ChemBase编号: 412449
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(Nc1c(c(NC(=O)C2CCCC2)ccc1)C)N(Cc1c(cncc1)C)C
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1C)NC(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C22H28N4O2/c1-15-13-23-12-11-18(15)14-26(3)22(28)25-20-10-6-9-19(16(20)2)24-21(27)17-7-4-5-8-17/h6,9-13,17H,4-5,7-8,14H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: RMSUUDYWIFSYKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.240153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4894736
• LogD (pH = 7.4): 3.7596936
• Log P: 3.7650502
• 摩尔折射率: 113.3934 cm^3
• 极化性: 41.92265 Å^3
• 极化表面积: 74.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -3.3
• 极化表面积: 74.33 Å^2