N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 825703
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: c1(nc(c2ncccc2)ccn1)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1nccc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H19N5/c1-3-14-7-8-15(21-12-14)13-23(2)18-20-11-9-17(22-18)16-6-4-5-10-19-16/h4-12H,3,13H2,1-2H3
• InChIKey: PGFMZJXPDXBNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5334463
• LogD (pH = 7.4): 3.5834057
• Log P: 3.5840816
• 摩尔折射率: 90.9079 cm^3
• 极化性: 35.75374 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.52
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5