N-[4-methyl-3-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 602323
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(Nc1cc(NC(=O)NCc2ncc(nc2)C)c(cc1)C)C1CCCC1
• Canonical SMILES: O=C(Nc1cc(ccc1C)NC(=O)C1CCCC1)NCc1ncc(nc1)C
• InChI: InChI=1S/C20H25N5O2/c1-13-7-8-16(24-19(26)15-5-3-4-6-15)9-18(13)25-20(27)23-12-17-11-21-14(2)10-22-17/h7-11,15H,3-6,12H2,1-2H3,(H,24,26)(H2,23,25,27)
• InChIKey: RWAHQECMLGEAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-3-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-methyl-3-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{4-methyl-3-[({[(5-methylpyrazin-2-yl)methyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.331519
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0231073
• LogD (pH = 7.4): 2.0231216
• Log P: 2.0231223
• 摩尔折射率: 105.3679 cm^3
• 极化性: 39.197666 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.22
• LOG S: -3.77
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 5