2-cyclopropyl-4-hydroxy-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 643686
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: n1c(c(C(=O)NCCc2nc(nc(c2)O)C)cnc1C1CC1)O
• Canonical SMILES: Oc1cc(CCNC(=O)c2cnc(nc2O)C2CC2)nc(n1)C
• InChI: InChI=1S/C15H17N5O3/c1-8-18-10(6-12(21)19-8)4-5-16-14(22)11-7-17-13(9-2-3-9)20-15(11)23/h6-7,9H,2-5H2,1H3,(H,16,22)(H,17,20,23)(H,18,19,21)
• InChIKey: QPMBLZIPSZPVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.866189
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.2892132
• LogD (pH = 7.4): 2.2890854
• Log P: 2.2892299
• 摩尔折射率: 83.3883 cm^3
• 极化性: 30.660883 Å^3
• 极化表面积: 121.12 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: 7
• 质子供体: 3
• Log P: -1.26
• LOG S: -1.73
• 极化表面积: 121.12 Å^2
• 可自由旋转的化学键: 5