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

• ChemBase编号: 693177
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: n1c(nc(cc1NC(c1ncccc1)CC)C)c1ccccc1
• Canonical SMILES: CCC(c1ccccn1)Nc1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4/c1-3-16(17-11-7-8-12-20-17)22-18-13-14(2)21-19(23-18)15-9-5-4-6-10-15/h4-13,16H,3H2,1-2H3,(H,21,22,23)
• InChIKey: DKHANNSDEWEKKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.189848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6545515
• LogD (pH = 7.4): 4.422498
• Log P: 4.450667
• 摩尔折射率: 104.1836 cm^3
• 极化性: 35.97155 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: 3.88
• LOG S: -3.44
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5