N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 346485
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: N1(C(=O)CC(NC(=O)c2nc(nc(c2)C)C)C1)Cc1c(Cl)cccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NC1CN(C(=O)C1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-11-7-16(21-12(2)20-11)18(25)22-14-8-17(24)23(10-14)9-13-5-3-4-6-15(13)19/h3-7,14H,8-10H2,1-2H3,(H,22,25)
• InChIKey: JCRGYVHKTFSWAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-2,6-dimethyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.197428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7271445
• LogD (pH = 7.4): 1.7272563
• Log P: 1.7272578
• 摩尔折射率: 95.0595 cm^3
• 极化性: 36.101425 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 3.31
• LOG S: -4.35
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4