3-({[(2-ethylpyrimidin-5-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 665664
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(c(CNCc2cnc(nc2)CC)cccn1)N(C)C
• Canonical SMILES: CCc1ncc(cn1)CNCc1cccnc1N(C)C
• InChI: InChI=1S/C15H21N5/c1-4-14-18-9-12(10-19-14)8-16-11-13-6-5-7-17-15(13)20(2)3/h5-7,9-10,16H,4,8,11H2,1-3H3
• InChIKey: NCDAXIGXZFGWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-ethylpyrimidin-5-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 3-({[(2-ethylpyrimidin-5-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• 别名: 3-({[(2-ethyl-5-pyrimidinyl)methyl]amino}methyl)-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 极化性: 30.868282 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24780045
• LogD (pH = 7.4): 1.5203294
• Log P: 2.0485709
• 摩尔折射率: 82.4194 cm^3

Provided by Chembridge

• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.85