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

• ChemBase编号: 777748
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1c(N2CCC(NCc3onc(c3)CCC)CC2)cc(nc1N)C
• Canonical SMILES: CCCc1noc(c1)CNC1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H26N6O/c1-3-4-14-10-15(24-22-14)11-19-13-5-7-23(8-6-13)16-9-12(2)20-17(18)21-16/h9-10,13,19H,3-8,11H2,1-2H3,(H2,18,20,21)
• InChIKey: ZRRMAPCAQQQXLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.720728
• LogD (pH = 7.4): 0.14640114
• Log P: 1.6627196
• 摩尔折射率: 96.6102 cm^3
• 极化性: 35.453682 Å^3
• 极化表面积: 93.1 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: 1.76
• LOG S: -2.1
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 6