2-amino-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 413443
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N(Cc1onc(c1)c1ccccc1)C)C(C)C
• InChI: InChI=1S/C19H21N5O2/c1-12(2)15-10-17(22-19(20)21-15)18(25)24(3)11-14-9-16(23-26-14)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H2,20,21,22)
• InChIKey: UVBYBJUTRFKQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-methyl-N-[(3-phenylisoxazol-5-yl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.130833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9999685
• LogD (pH = 7.4): 3.00042
• Log P: 3.0004258
• 摩尔折射率: 100.3577 cm^3
• 极化性: 38.171535 Å^3
• 极化表面积: 98.14 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: 1
• Log P: 1.71
• LOG S: -3.22
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5