N-[(2-aminopyrimidin-5-yl)methyl]-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 686125
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2cnc(nc2)N)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C17H20N6O2/c1-11-3-4-13(7-14(11)23-6-5-19-17(23)25)15(24)22(2)10-12-8-20-16(18)21-9-12/h3-4,7-9H,5-6,10H2,1-2H3,(H,19,25)(H2,18,20,21)
• InChIKey: WHXOLHJRKIRIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-N,4-dimethyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.5428295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25347558
• LogD (pH = 7.4): 0.2558343
• Log P: 0.25586447
• 摩尔折射率: 95.4776 cm^3
• 极化性: 34.716515 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.8
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4