5-cyclopropyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 347548
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H19N5O3/c22-16(14-15(11-1-2-11)24-10-20-14)17-8-12-7-13(19-9-18-12)21-3-5-23-6-4-21/h7,9-11H,1-6,8H2,(H,17,22)
• InChIKey: IBNAOPDJYZFBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.550581
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34010655
• LogD (pH = 7.4): 0.3647438
• Log P: 0.3650701
• 摩尔折射率: 87.2849 cm^3
• 极化性: 32.08425 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.31
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5