6-methyl-2-phenyl-N-[2-(pyridin-4-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 459438
• 分子式: C18H18N4
• 平均质量: 290.36232
• 单一同位素质量: 290.1531466
• SMILES: n1c(nc(cc1NCCc1ccncc1)C)c1ccccc1
• Canonical SMILES: Cc1cc(NCCc2ccncc2)nc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4/c1-14-13-17(20-12-9-15-7-10-19-11-8-15)22-18(21-14)16-5-3-2-4-6-16/h2-8,10-11,13H,9,12H2,1H3,(H,20,21,22)
• InChIKey: FHNGAFCSIKETPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-phenyl-N-[2-(pyridin-4-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-phenyl-N-[2-(pyridin-4-yl)ethyl]pyrimidin-4-amine
• 别名: 6-methyl-2-phenyl-N-(2-pyridin-4-ylethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3994846
• LogD (pH = 7.4): 3.5091403
• Log P: 3.5481515
• 摩尔折射率: 100.4429 cm^3
• 极化性: 34.047005 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.17
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5