6-[4-(4-methoxyphenoxy)piperidin-1-yl]-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 767755
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(cc(nc1N)N(C)C)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)c1cc(nc(n1)N)N(C)C
• InChI: InChI=1S/C18H25N5O2/c1-22(2)16-12-17(21-18(19)20-16)23-10-8-15(9-11-23)25-14-6-4-13(24-3)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H2,19,20,21)
• InChIKey: SAXAZMFUZINJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-methoxyphenoxy)piperidin-1-yl]-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-[4-(4-methoxyphenoxy)piperidin-1-yl]-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: 6-[4-(4-methoxyphenoxy)-1-piperidinyl]-N~4~,N~4~-dimethyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.03973
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4605943
• LogD (pH = 7.4): 2.6735928
• Log P: 2.7991383
• 摩尔折射率: 101.3003 cm^3
• 极化性: 36.90586 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.58
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 5