2-[4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 829013
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)COc2ccc(CN(C(c3ncncc3)C)C)cc2)CCOCC1
• Canonical SMILES: CC(c1ccncn1)N(Cc1ccc(cc1)OCC(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H26N4O3/c1-16(19-7-8-21-15-22-19)23(2)13-17-3-5-18(6-4-17)27-14-20(25)24-9-11-26-12-10-24/h3-8,15-16H,9-14H2,1-2H3
• InChIKey: XYXKGCXOCDHEQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: N-methyl-N-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4315005
• LogD (pH = 7.4): 0.9533437
• Log P: 1.1080626
• 摩尔折射率: 103.0872 cm^3
• 极化性: 39.921738 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.61
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7