2,2-diethyl-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}morpholine

• ChemBase编号: 667481
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(ncc(CN2CC(OCC2)(CC)CC)cn1)c1ncccc1
• Canonical SMILES: CCC1(CC)OCCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H24N4O/c1-3-18(4-2)14-22(9-10-23-18)13-15-11-20-17(21-12-15)16-7-5-6-8-19-16/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3
• InChIKey: TWWQPDUHSOEXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diethyl-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}morpholine
• IUPAC传统名: 2,2-diethyl-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}morpholine
• 别名: 2,2-diethyl-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0601678
• LogD (pH = 7.4): 2.5386007
• Log P: 2.7426507
• 摩尔折射率: 101.3267 cm^3
• 极化性: 35.99764 Å^3
• 极化表面积: 51.14 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: 2.29
• LOG S: -2.43
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5