N-[3-({[(6-hydroxypyrimidin-4-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 821223
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C(=O)(Nc1cc(NC(=O)NCc2cc(ncn2)O)ccc1)C1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1CCCC1)NCc1ncnc(c1)O
• InChI: InChI=1S/C18H21N5O3/c24-16-9-15(20-11-21-16)10-19-18(26)23-14-7-3-6-13(8-14)22-17(25)12-4-1-2-5-12/h3,6-9,11-12H,1-2,4-5,10H2,(H,22,25)(H2,19,23,26)(H,20,21,24)
• InChIKey: JOYHNVLYIOUTCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.667914
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.1810558
• LogD (pH = 7.4): 2.1810343
• Log P: 2.1810575
• 摩尔折射率: 99.0077 cm^3
• 极化性: 36.309723 Å^3
• 极化表面积: 116.24 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: 5
• 质子供体: 4
• Log P: 0.45
• LOG S: -2.18
• 极化表面积: 116.24 Å^2
• 可自由旋转的化学键: 5