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

• ChemBase编号: 465481
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC(NCc2onc(c2)CCC)CC1
• Canonical SMILES: CCCc1noc(c1)CNC1CCN(CC1)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C20H31N5O/c1-5-6-17-11-18(26-24-17)13-21-16-7-9-25(10-8-16)20-12-19(14(2)3)22-15(4)23-20/h11-12,14,16,21H,5-10,13H2,1-4H3
• InChIKey: YGGGWPDSYTWHIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.020933118
• LogD (pH = 7.4): 2.843686
• Log P: 3.7306812
• 摩尔折射率: 105.7896 cm^3
• 极化性: 39.749523 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.2
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 7