6-methyl-2-oxo-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 685118
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCc1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H19N5O3/c1-13-17(18(26-21(28)24-13)15-8-5-9-22-10-15)19(27)23-11-16-12-29-20(25-16)14-6-3-2-4-7-14/h2-10,12,18H,11H2,1H3,(H,23,27)(H2,24,26,28)
• InChIKey: RHAVHNDQBOMOHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-oxo-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 6-methyl-2-oxo-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.462277
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.41203773
• LogD (pH = 7.4): 0.4750497
• Log P: 0.47593468
• 摩尔折射率: 116.3796 cm^3
• 极化性: 40.757175 Å^3
• 极化表面积: 109.15 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: 3
• Log P: 1.6
• LOG S: -2.1
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 5