N-(2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 574278
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCNC(=O)c2cnccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H21N5O3/c1-13-4-5-14(11-16(13)24-10-9-23-19(24)27)17(25)21-7-8-22-18(26)15-3-2-6-20-12-15/h2-6,11-12H,7-10H2,1H3,(H,21,25)(H,22,26)(H,23,27)
• InChIKey: XRRPRWIULPLZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}ethyl)pyridine-3-carboxamide
• 别名: N-(2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.786927
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.034628823
• LogD (pH = 7.4): 0.03966555
• Log P: 0.039730396
• 摩尔折射率: 100.5648 cm^3
• 极化性: 37.312157 Å^3
• 极化表面积: 103.43 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: 4
• 质子供体: 3
• Log P: -0.22
• LOG S: -3.0
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 6