2-cyclopropyl-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 469885
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)CC)c(nc(nc1)C1CC1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)C1CC1)Cc1nnc(o1)CC
• InChI: InChI=1S/C15H19N5O3/c1-3-11-18-19-12(23-11)8-20(4-2)15(22)10-7-16-13(9-5-6-9)17-14(10)21/h7,9H,3-6,8H2,1-2H3,(H,16,17,21)
• InChIKey: LDXQOROGYMHNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.884597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5331317
• LogD (pH = 7.4): 1.532997
• Log P: 1.5331354
• 摩尔折射率: 84.5935 cm^3
• 极化性: 30.655636 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.64
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6