N-[3-(phenylsulfanyl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 467128
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(C(=O)NCCCSc2ccccc2)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCCSc1ccccc1
• InChI: InChI=1S/C19H18N4OS/c24-19(21-9-4-12-25-17-5-2-1-3-6-17)16-13-22-18(23-14-16)15-7-10-20-11-8-15/h1-3,5-8,10-11,13-14H,4,9,12H2,(H,21,24)
• InChIKey: CEICCZIZDZBSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(phenylsulfanyl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(phenylsulfanyl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(phenylthio)propyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.143551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.586239
• LogD (pH = 7.4): 2.5881686
• Log P: 2.5881941
• 摩尔折射率: 111.7141 cm^3
• 极化性: 38.923508 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 2.52
• LOG S: -3.91
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7