4-cyclopentyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 752108
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c(cc(o1)CNc1nc(C2CCCC2)ccn1)c1ncccc1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C18H19N5O/c1-2-6-13(5-1)15-8-10-20-18(22-15)21-12-14-11-17(23-24-14)16-7-3-4-9-19-16/h3-4,7-11,13H,1-2,5-6,12H2,(H,20,21,22)
• InChIKey: BFEYREQILUXYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.828363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.199657
• LogD (pH = 7.4): 3.2117202
• Log P: 3.2118766
• 摩尔折射率: 92.2222 cm^3
• 极化性: 35.55784 Å^3
• 极化表面积: 76.73 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: 2.07
• LOG S: -3.31
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5