N-(2-{[2-(pyridin-3-yl)pyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 649555
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(ncc(C(=O)NCCNC(=O)c2cnccc2)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C18H16N6O2/c25-17(14-4-2-6-20-10-14)21-7-8-22-18(26)15-11-23-16(24-12-15)13-3-1-5-19-9-13/h1-6,9-12H,7-8H2,(H,21,25)(H,22,26)
• InChIKey: PHULNCWUCKJCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(pyridin-3-yl)pyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[2-(pyridin-3-yl)pyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide
• 别名: 2-pyridin-3-yl-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.010727
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.26168463
• LogD (pH = 7.4): -0.24839745
• Log P: -0.24822538
• 摩尔折射率: 105.8588 cm^3
• 极化性: 35.987648 Å^3
• 极化表面积: 109.76 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: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.02
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 6