1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethan-1-amine

• ChemBase编号: 761119
• 分子式: C12H14N4
• 平均质量: 214.26636
• 单一同位素质量: 214.12184647
• SMILES: n1c(ncc(c1C)C(N)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)N
• InChI: InChI=1S/C12H14N4/c1-8(13)11-7-15-12(16-9(11)2)10-3-5-14-6-4-10/h3-8H,13H2,1-2H3
• InChIKey: WXDZIZHKEDYNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethan-1-amine
• IUPAC传统名: 1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethanamine
• 别名: 1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1686656
• LogD (pH = 7.4): -0.8221332
• Log P: 0.90764177
• 摩尔折射率: 73.4602 cm^3
• 极化性: 24.904024 Å^3
• 极化表面积: 64.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -0.38
• 极化表面积: 64.69 Å^2
• 可自由旋转的化学键: 2