N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 665106
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1oc(c(c1C)CCCNc1nc(nc(c1)C1CCNCC1)C)C
• Canonical SMILES: Cc1nc(NCCCc2c(C)noc2C)cc(n1)C1CCNCC1
• InChI: InChI=1S/C18H27N5O/c1-12-16(13(2)24-23-12)5-4-8-20-18-11-17(21-14(3)22-18)15-6-9-19-10-7-15/h11,15,19H,4-10H2,1-3H3,(H,20,21,22)
• InChIKey: MWFDMCWYJRQKEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2807729
• LogD (pH = 7.4): -0.30340236
• Log P: 2.1955075
• 摩尔折射率: 98.0289 cm^3
• 极化性: 35.918087 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.19
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6