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

• ChemBase编号: 633584
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C17H19N5O3/c1-10-15(11(2)20-17(24)19-10)16(23)22(3)9-12-8-14(21-25-12)13-6-4-5-7-18-13/h4-8,10H,9H2,1-3H3,(H2,19,20,24)
• InChIKey: YEUGKJAISFLKNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.621452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0127246445
• LogD (pH = 7.4): -0.012717834
• Log P: -0.012715407
• 摩尔折射率: 91.8352 cm^3
• 极化性: 35.546265 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: 1.16
• LOG S: -2.68
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4