4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-6-methoxypyrimidin-2-amine

• ChemBase编号: 471117
• 分子式: C15H16Cl2N4O2
• 平均质量: 355.21914
• 单一同位素质量: 354.06503113
• SMILES: n1c(N2CC(c3cc(c(cc3)Cl)Cl)OCC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H16Cl2N4O2/c1-22-14-7-13(19-15(18)20-14)21-4-5-23-12(8-21)9-2-3-10(16)11(17)6-9/h2-3,6-7,12H,4-5,8H2,1H3,(H2,18,19,20)
• InChIKey: VJUMMAWOTLCFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-6-methoxypyrimidin-2-amine
• 别名: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-6-methoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.348494
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5248811
• LogD (pH = 7.4): 3.7030673
• Log P: 3.8127122
• 摩尔折射率: 91.8544 cm^3
• 极化性: 34.114254 Å^3
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.85
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 3