4-[2-(4-chlorophenyl)morpholin-4-yl]-6-methoxypyrimidin-2-amine

• ChemBase编号: 563614
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: n1c(N2CC(c3ccc(cc3)Cl)OCC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H17ClN4O2/c1-21-14-8-13(18-15(17)19-14)20-6-7-22-12(9-20)10-2-4-11(16)5-3-10/h2-5,8,12H,6-7,9H2,1H3,(H2,17,18,19)
• InChIKey: NTVWMJKUVLNVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chlorophenyl)morpholin-4-yl]-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-[2-(4-chlorophenyl)morpholin-4-yl]-6-methoxypyrimidin-2-amine
• 别名: 4-[2-(4-chlorophenyl)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): 1.9208363
• LogD (pH = 7.4): 3.0990224
• Log P: 3.2086675
• 摩尔折射率: 87.0496 cm^3
• 极化性: 32.160877 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: 3.11
• LOG S: -4.2
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 3