4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(pyridin-3-yl)morpholine

• ChemBase编号: 381644
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(ncc(CN2CC(c3cnccc3)OCC2)cn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C20H26N4O/c1-2-5-17(6-3-1)20-22-11-16(12-23-20)14-24-9-10-25-19(15-24)18-7-4-8-21-13-18/h4,7-8,11-13,17,19H,1-3,5-6,9-10,14-15H2
• InChIKey: BVBGNAOPGDFCNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(pyridin-3-yl)morpholine
• 别名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-pyridin-3-ylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1420405
• LogD (pH = 7.4): 2.707782
• Log P: 2.722811
• 摩尔折射率: 98.292 cm^3
• 极化性: 38.167263 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -0.61
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4