[(2-ethylpyrimidin-5-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 433080
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: n1c(ncc(CN(Cc2nccnc2)C)c1)CC
• Canonical SMILES: CCc1ncc(cn1)CN(Cc1nccnc1)C
• InChI: InChI=1S/C13H17N5/c1-3-13-16-6-11(7-17-13)9-18(2)10-12-8-14-4-5-15-12/h4-8H,3,9-10H2,1-2H3
• InChIKey: NMSUZUHFZUJHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-5-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: [(2-ethylpyrimidin-5-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-(2-ethylpyrimidin-5-yl)-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0704421
• LogD (pH = 7.4): 0.5420814
• Log P: 0.55309075
• 摩尔折射率: 70.2929 cm^3
• 极化性: 26.98958 Å^3
• 极化表面积: 54.8 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: -0.39
• LOG S: -0.94
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5