N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 517717
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c(oc(c1CNc1cc(ncn1)C1CCNCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CNc1ncnc(c1)C1CCNCC1)c1cccs1
• InChI: InChI=1S/C18H21N5OS/c1-12-15(23-18(24-12)16-3-2-8-25-16)10-20-17-9-14(21-11-22-17)13-4-6-19-7-5-13/h2-3,8-9,11,13,19H,4-7,10H2,1H3,(H,20,21,22)
• InChIKey: FFFOSSBJDBGTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.63
• 极化表面积: 75.87 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.662512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1270014
• LogD (pH = 7.4): -0.36964807
• Log P: 2.1012352
• 摩尔折射率: 110.1937 cm^3
• 极化性: 37.735256 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5