{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}(pyridin-2-ylmethyl)amine

• ChemBase编号: 568030
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: n1c(ncc(c1C)C(NCc1ncccc1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCc1ccccn1
• InChI: InChI=1S/C18H19N5/c1-13(21-11-16-5-3-4-8-20-16)17-12-22-18(23-14(17)2)15-6-9-19-10-7-15/h3-10,12-13,21H,11H2,1-2H3
• InChIKey: ATKXGEVWYVAFEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}(pyridin-2-ylmethyl)amine
• IUPAC传统名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}(pyridin-2-ylmethyl)amine
• 别名: 1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09033488
• LogD (pH = 7.4): 1.6666148
• Log P: 1.950727
• 摩尔折射率: 100.1683 cm^3
• 极化性: 35.449158 Å^3
• 极化表面积: 63.59 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: 1
• Log P: 0.19
• LOG S: -3.25
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5