N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 711063
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(NCc2noc(c2)C)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCc1noc(c1)C
• InChI: InChI=1S/C18H27N5O/c1-4-5-17-20-13(2)10-18(21-17)23-8-6-15(7-9-23)19-12-16-11-14(3)24-22-16/h10-11,15,19H,4-9,12H2,1-3H3
• InChIKey: RKNQFJBIOJSULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[(5-methylisoxazol-3-yl)methyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9799058
• LogD (pH = 7.4): 1.9756186
• Log P: 2.78433
• 摩尔折射率: 96.7467 cm^3
• 极化性: 36.072212 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 1.93
• LOG S: -2.24
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6