N-[3-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 727058
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c(cc(nc1C)CCNC(=O)Nc1cc(NC(=O)C2CCCC2)ccc1)O
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1CCCC1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C20H25N5O3/c1-13-22-17(12-18(26)23-13)9-10-21-20(28)25-16-8-4-7-15(11-16)24-19(27)14-5-2-3-6-14/h4,7-8,11-12,14H,2-3,5-6,9-10H2,1H3,(H,24,27)(H2,21,25,28)(H,22,23,26)
• InChIKey: KRIMPUWWMACKAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.979281
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.1583617
• LogD (pH = 7.4): 3.1583633
• Log P: 3.1583748
• 摩尔折射率: 108.3315 cm^3
• 极化性: 39.906006 Å^3
• 极化表面积: 116.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.15
• LOG S: -2.98
• 极化表面积: 116.24 Å^2
• 可自由旋转的化学键: 6