N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 783650
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: C1(=O)N(CCNC(=O)c2cnc(nc2)c2cnccc2)CCN1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C15H16N6O2/c22-14(17-4-6-21-7-5-18-15(21)23)12-9-19-13(20-10-12)11-2-1-3-16-8-11/h1-3,8-10H,4-7H2,(H,17,22)(H,18,23)
• InChIKey: JUVTUHNIRDSHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.884128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7252527
• LogD (pH = 7.4): -0.71703887
• Log P: -0.7169316
• 摩尔折射率: 93.8463 cm^3
• 极化性: 31.619642 Å^3
• 极化表面积: 100.11 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: 2
• Log P: -0.44
• LOG S: -2.41
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5