2-(4-chlorophenyl)-4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]morpholine

• ChemBase编号: 697553
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C18H22ClN3O/c1-12(2)16-10-18(21-13(3)20-16)22-8-9-23-17(11-22)14-4-6-15(19)7-5-14/h4-7,10,12,17H,8-9,11H2,1-3H3
• InChIKey: PUNQZVWYRDDFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-(6-isopropyl-2-methylpyrimidin-4-yl)morpholine
• 别名: 2-(4-chlorophenyl)-4-(6-isopropyl-2-methylpyrimidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.690117
• LogD (pH = 7.4): 4.7598634
• Log P: 4.828009
• 摩尔折射率: 94.0438 cm^3
• 极化性: 35.6658 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.87
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3