4-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 768955
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c(oc(c1CN1CCC(c2nc(ncc2)N)CC1)C)c1sccc1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C18H21N5OS/c1-12-15(21-17(24-12)16-3-2-10-25-16)11-23-8-5-13(6-9-23)14-4-7-20-18(19)22-14/h2-4,7,10,13H,5-6,8-9,11H2,1H3,(H2,19,20,22)
• InChIKey: YBYWXMUBQNRLRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• 别名: 4-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.753668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27991566
• LogD (pH = 7.4): 1.9197488
• Log P: 2.2669075
• 摩尔折射率: 109.6275 cm^3
• 极化性: 37.74008 Å^3
• 极化表面积: 81.07 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: 1
• Log P: 1.6
• LOG S: -2.15
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4