4-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 663314
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: C1(=O)N(CCNc2cc(C(=O)NCc3cnccc3)ncc2)CCN1
• Canonical SMILES: O=C1NCCN1CCNc1ccnc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C17H20N6O2/c24-16(22-12-13-2-1-4-18-11-13)15-10-14(3-5-20-15)19-6-8-23-9-7-21-17(23)25/h1-5,10-11H,6-9,12H2,(H,19,20)(H,21,25)(H,22,24)
• InChIKey: STZOTBRZTFGQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-{[2-(2-oxo-1-imidazolidinyl)ethyl]amino}-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.318009
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9921682
• LogD (pH = 7.4): -0.8426518
• Log P: -0.84053665
• 摩尔折射率: 94.0484 cm^3
• 极化性: 34.800087 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.45
• LOG S: -0.77
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 7