N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 672365
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1ncc2c(n1)CCC2)C
• InChI: InChI=1S/C16H20N4O2/c1-10(2)6-12-7-14(22-20-12)16(21)18-9-15-17-8-11-4-3-5-13(11)19-15/h7-8,10H,3-6,9H2,1-2H3,(H,18,21)
• InChIKey: PNHVCBNXMQXJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.246132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0479548
• LogD (pH = 7.4): 2.0479217
• Log P: 2.0479786
• 摩尔折射率: 82.9656 cm^3
• 极化性: 30.763273 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 1.39
• LOG S: -2.58
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5