4-(2-methyl-2-{1-[(5-methylpyrazin-2-yl)methyl]-1H-imidazol-2-yl}propyl)morpholine

• ChemBase编号: 435032
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(Cc2ncc(nc2)C)ccn1)C(CN1CCOCC1)(C)C
• Canonical SMILES: Cc1cnc(cn1)Cn1ccnc1C(CN1CCOCC1)(C)C
• InChI: InChI=1S/C17H25N5O/c1-14-10-20-15(11-19-14)12-22-5-4-18-16(22)17(2,3)13-21-6-8-23-9-7-21/h4-5,10-11H,6-9,12-13H2,1-3H3
• InChIKey: RGAMQVLKHUZPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-2-{1-[(5-methylpyrazin-2-yl)methyl]-1H-imidazol-2-yl}propyl)morpholine
• IUPAC传统名: 4-(2-methyl-2-{1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl}propyl)morpholine
• 别名: 4-(2-methyl-2-{1-[(5-methylpyrazin-2-yl)methyl]-1H-imidazol-2-yl}propyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.94614846
• LogD (pH = 7.4): 0.5324226
• Log P: 0.71249825
• 摩尔折射率: 88.9967 cm^3
• 极化性: 34.6146 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -1.86
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5