6-methyl-2-phenyl-N-[1-(pyridin-2-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase编号: 548267
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: n1c(nc(cc1NC(Cc1ncccc1)C)C)c1ccccc1
• Canonical SMILES: CC(Nc1cc(C)nc(n1)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C19H20N4/c1-14(12-17-10-6-7-11-20-17)21-18-13-15(2)22-19(23-18)16-8-4-3-5-9-16/h3-11,13-14H,12H2,1-2H3,(H,21,22,23)
• InChIKey: CYSQVMRGCVGIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-phenyl-N-[1-(pyridin-2-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-phenyl-N-[1-(pyridin-2-yl)propan-2-yl]pyrimidin-4-amine
• 别名: 6-methyl-N-(1-methyl-2-pyridin-2-ylethyl)-2-phenylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.961514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.965913
• LogD (pH = 7.4): 3.9988708
• Log P: 4.0342374
• 摩尔折射率: 104.2839 cm^3
• 极化性: 35.89503 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: 4.0
• LOG S: -3.54
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5