(1,4-dioxan-2-ylmethyl)(methyl){[2-(2-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 548381
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(ncc(cn1)CN(CC1OCCOC1)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1cnc(nc1)c1ccccc1C)CC1COCCO1
• InChI: InChI=1S/C18H23N3O2/c1-14-5-3-4-6-17(14)18-19-9-15(10-20-18)11-21(2)12-16-13-22-7-8-23-16/h3-6,9-10,16H,7-8,11-13H2,1-2H3
• InChIKey: KGMSNGCUZFPFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){[2-(2-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl){[2-(2-methylphenyl)pyrimidin-5-yl]methyl}amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5917258
• LogD (pH = 7.4): 2.1833246
• Log P: 2.478903
• 摩尔折射率: 101.5055 cm^3
• 极化性: 35.651928 Å^3
• 极化表面积: 47.48 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: 2.3
• LOG S: -2.44
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5