[(2-methylpyrimidin-5-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine

• ChemBase编号: 708696
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(c(CNCc2cnc(nc2)C)cccn1)Oc1ccccc1
• Canonical SMILES: Cc1ncc(cn1)CNCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C18H18N4O/c1-14-21-11-15(12-22-14)10-19-13-16-6-5-9-20-18(16)23-17-7-3-2-4-8-17/h2-9,11-12,19H,10,13H2,1H3
• InChIKey: SPPHKBNRHZHBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methylpyrimidin-5-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine
• IUPAC传统名: [(2-methylpyrimidin-5-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine
• 别名: 1-(2-methyl-5-pyrimidinyl)-N-[(2-phenoxy-3-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47750348
• LogD (pH = 7.4): 2.1759706
• Log P: 2.6526885
• 摩尔折射率: 89.6047 cm^3
• 极化性: 34.539986 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.62
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6