{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}(pyridin-3-ylmethyl)amine

• ChemBase编号: 527139
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: n1c(ncc(c1C)C(NCc1cnccc1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCc1cccnc1
• InChI: InChI=1S/C18H19N5/c1-13(21-11-15-4-3-7-20-10-15)17-12-22-18(23-14(17)2)16-5-8-19-9-6-16/h3-10,12-13,21H,11H2,1-2H3
• InChIKey: HKKWYGHIDICDPR-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-3-ylmethyl)amine
• IUPAC传统名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}(pyridin-3-ylmethyl)amine
• 别名: 1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7759559
• LogD (pH = 7.4): 0.98306274
• Log P: 1.7916164
• 摩尔折射率: 100.6905 cm^3
• 极化性: 35.448296 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: -3.05
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5