4-({3-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}methyl)morpholine

• ChemBase编号: 696350
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc(cc(n1)C)c1cc(CN2CCOCC2)ccc1)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1)c1cccc(c1)CN1CCOCC1)N1CCCC1
• InChI: InChI=1S/C20H26N4O/c1-16-13-19(22-20(21-16)24-7-2-3-8-24)18-6-4-5-17(14-18)15-23-9-11-25-12-10-23/h4-6,13-14H,2-3,7-12,15H2,1H3
• InChIKey: MSZXKWWYYYAGHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}methyl)morpholine
• IUPAC传统名: 4-({3-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}methyl)morpholine
• 别名: 4-[3-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5813459
• LogD (pH = 7.4): 2.9817593
• Log P: 3.129705
• 摩尔折射率: 101.6108 cm^3
• 极化性: 39.74738 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.08
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4