4-({3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}methyl)morpholine

• ChemBase编号: 663002
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1c(c2cc(CN3CCOCC3)ccc2)nccc1c1c(nc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H24N4O/c1-16-6-7-20(17(2)24-16)21-8-9-23-22(25-21)19-5-3-4-18(14-19)15-26-10-12-27-13-11-26/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: JEQCYYCGCHLYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}methyl)morpholine
• IUPAC传统名: 4-({3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}methyl)morpholine
• 别名: 4-{3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]benzyl}morpholine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4042321
• LogD (pH = 7.4): 3.1323879
• Log P: 3.2492077
• 摩尔折射率: 117.5409 cm^3
• 极化性: 43.160744 Å^3
• 极化表面积: 51.14 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.09
• 极化表面积: 51.14 Å^2