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

• ChemBase编号: 436252
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(ncc(C(=O)NCCCSCc2occc2)cn1)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)NCCCSCc1ccco1
• InChI: InChI=1S/C16H19N3O2S/c20-16(13-9-18-15(19-10-13)12-4-5-12)17-6-2-8-22-11-14-3-1-7-21-14/h1,3,7,9-10,12H,2,4-6,8,11H2,(H,17,20)
• InChIKey: OPNIWOZLLIKITL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.170965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7686834
• LogD (pH = 7.4): 1.7686898
• Log P: 1.7686905
• 摩尔折射率: 87.765 cm^3
• 极化性: 32.999832 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.76
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8