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

• ChemBase编号: 738893
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N(Cc1noc(c1)C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)N(Cc1noc(c1)C)C)C
• InChI: InChI=1S/C17H19N5O3/c1-10-7-13(21-25-10)9-22(3)16(23)14-11(2)19-17(24)20-15(14)12-5-4-6-18-8-12/h4-8,15H,9H2,1-3H3,(H2,19,20,24)
• InChIKey: IVTOPGSKWDPWLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.76684153
• LogD (pH = 7.4): -0.7038293
• Log P: -0.70294416
• 摩尔折射率: 92.057 cm^3
• 极化性: 34.142204 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -1.49
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4