5-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 724784
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(ncc(CN2CC(c3ccc(cc3)Cl)OCC2)cn1)N(C)C
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H21ClN4O/c1-21(2)17-19-9-13(10-20-17)11-22-7-8-23-16(12-22)14-3-5-15(18)6-4-14/h3-6,9-10,16H,7-8,11-12H2,1-2H3
• InChIKey: DIZADEPSSZEDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1542242
• LogD (pH = 7.4): 2.920082
• Log P: 2.9477465
• 摩尔折射率: 93.8017 cm^3
• 极化性: 35.50922 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.86
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4