4-(4,6-dimethylpyrimidin-2-yl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 633332
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(=O)n(c2c(o1)ccc(NC(=O)N1CCN(c3nc(cc(n3)C)C)CC1)c2)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cc(n1)C)Nc1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C19H22N6O3/c1-12-10-13(2)21-17(20-12)24-6-8-25(9-7-24)18(26)22-14-4-5-16-15(11-14)23(3)19(27)28-16/h4-5,10-11H,6-9H2,1-3H3,(H,22,26)
• InChIKey: DKSCUXAHQXCFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,6-dimethylpyrimidin-2-yl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(4,6-dimethylpyrimidin-2-yl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)piperazine-1-carboxamide
• 别名: 4-(4,6-dimethylpyrimidin-2-yl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.394462
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1919947
• LogD (pH = 7.4): 1.3018627
• Log P: 1.3034655
• 摩尔折射率: 105.0551 cm^3
• 极化性: 38.493244 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.51
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 2