N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 333739
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(C(=O)NCCCSCc2occc2)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCCSCc1ccco1
• InChI: InChI=1S/C18H18N4O2S/c23-18(20-6-2-10-25-13-16-3-1-9-24-16)15-11-21-17(22-12-15)14-4-7-19-8-5-14/h1,3-5,7-9,11-12H,2,6,10,13H2,(H,20,23)
• InChIKey: XFJCGKGQQCDMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.143554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6611108
• LogD (pH = 7.4): 1.6630404
• Log P: 1.6630658
• 摩尔折射率: 108.9956 cm^3
• 极化性: 37.64507 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.19
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8