N-[2-(dimethylamino)-1-phenylethyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 764356
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(nc(NC(CN(C)C)c2ccccc2)cc(n1)C)c1cnccc1
• Canonical SMILES: CN(CC(c1ccccc1)Nc1cc(C)nc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H23N5/c1-15-12-19(24-20(22-15)17-10-7-11-21-13-17)23-18(14-25(2)3)16-8-5-4-6-9-16/h4-13,18H,14H2,1-3H3,(H,22,23,24)
• InChIKey: RGOVPXPHUPNHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N~2~,N~2~-dimethyl-N~1~-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-1-phenylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 17.389885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.102247074
• LogD (pH = 7.4): 2.1077604
• Log P: 3.3354297
• 摩尔折射率: 113.3772 cm^3
• 极化性: 39.344036 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.36
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6