2-tert-butyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 520493
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: n1c(c(C(=O)NCCCSCc2occc2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCCSCc1ccco1
• InChI: InChI=1S/C17H23N3O3S/c1-17(2,3)16-19-10-13(15(22)20-16)14(21)18-7-5-9-24-11-12-6-4-8-23-12/h4,6,8,10H,5,7,9,11H2,1-3H3,(H,18,21)(H,19,20,22)
• InChIKey: KLDYDUMBBUJYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-tert-butyl-N-{3-[(2-furylmethyl)thio]propyl}-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.889546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.82596
• LogD (pH = 7.4): 3.825827
• Log P: 3.8259635
• 摩尔折射率: 96.3626 cm^3
• 极化性: 36.190304 Å^3
• 极化表面积: 88.25 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: 2
• Log P: 2.61
• LOG S: -3.98
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 8