2-[4-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 377288
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)COc2ccc(cc2)CNCc2ncc(nc2)C)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)COc1ccc(cc1)CNCc1cnc(cn1)C
• InChI: InChI=1S/C19H24N4O3/c1-15-10-22-17(13-21-15)12-20-11-16-2-4-18(5-3-16)26-14-19(24)23-6-8-25-9-7-23/h2-5,10,13,20H,6-9,11-12,14H2,1H3
• InChIKey: PHNIAUSVUXPWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: 1-(5-methylpyrazin-2-yl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2206287
• LogD (pH = 7.4): -0.58757997
• Log P: -0.22421393
• 摩尔折射率: 96.912 cm^3
• 极化性: 38.004837 Å^3
• 极化表面积: 76.58 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: 1
• Log P: -0.06
• LOG S: -3.06
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7