2-cyclopropyl-4-hydroxy-N-[2-(5-methylfuran-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 640668
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1c(c(C(=O)NCCc2oc(cc2)C)cnc1C1CC1)O
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C15H17N3O3/c1-9-2-5-11(21-9)6-7-16-14(19)12-8-17-13(10-3-4-10)18-15(12)20/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,19)(H,17,18,20)
• InChIKey: MKVOBKKBPFZIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-[2-(5-methylfuran-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-[2-(5-methylfuran-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-[2-(5-methyl-2-furyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.898629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2911177
• LogD (pH = 7.4): 2.2909875
• Log P: 2.2911212
• 摩尔折射率: 78.034 cm^3
• 极化性: 28.668364 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.51
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5