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

• ChemBase编号: 403899
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(nc(cc(n1)C)NCC(c1ncccc1)N(C)C)c1cnccc1
• Canonical SMILES: Cc1cc(NCC(c2ccccn2)N(C)C)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H22N6/c1-14-11-18(24-19(23-14)15-7-6-9-20-12-15)22-13-17(25(2)3)16-8-4-5-10-21-16/h4-12,17H,13H2,1-3H3,(H,22,23,24)
• InChIKey: DOJGVVKPFQCOBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.454674
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13535576
• LogD (pH = 7.4): 2.1325896
• Log P: 2.3747745
• 摩尔折射率: 110.7732 cm^3
• 极化性: 38.42051 Å^3
• 极化表面积: 66.83 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.11
• 极化表面积: 66.83 Å^2