2-(ethylamino)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 664614
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(cc(o1)CN(C(=O)c1cnc(nc1)NCC)C)c1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H19N5O2/c1-3-19-18-20-10-14(11-21-18)17(24)23(2)12-15-9-16(22-25-15)13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H,19,20,21)
• InChIKey: WPRGVKXJTUOMQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.31947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8981078
• LogD (pH = 7.4): 1.8981942
• Log P: 1.8981953
• 摩尔折射率: 97.1788 cm^3
• 极化性: 36.404507 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.15
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6