N-cyclohexyl-3-{[2-(pyridin-3-yl)pyrimidin-5-yl]formamido}propanamide

• ChemBase编号: 556900
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(ncc(C(=O)NCCC(=O)NC2CCCCC2)cn1)c1cnccc1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H23N5O2/c25-17(24-16-6-2-1-3-7-16)8-10-21-19(26)15-12-22-18(23-13-15)14-5-4-9-20-11-14/h4-5,9,11-13,16H,1-3,6-8,10H2,(H,21,26)(H,24,25)
• InChIKey: JWGKWXBJJAWCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[2-(pyridin-3-yl)pyrimidin-5-yl]formamido}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[2-(pyridin-3-yl)pyrimidin-5-yl]formamido}propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-2-pyridin-3-ylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.090564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0243689
• LogD (pH = 7.4): 1.0325834
• Log P: 1.0326902
• 摩尔折射率: 108.4687 cm^3
• 极化性: 37.817757 Å^3
• 极化表面积: 96.87 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.61
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 6