N2,N2,6-trimethyl-N4-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 761877
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(nc(cc1NC(c1c(nc(nc1)c1ccncc1)C)C)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C19H23N7/c1-12-10-17(25-19(22-12)26(4)5)23-13(2)16-11-21-18(24-14(16)3)15-6-8-20-9-7-15/h6-11,13H,1-5H3,(H,22,23,25)
• InChIKey: RUFPYZGPWIDTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,6-trimethyl-N4-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,6-trimethyl-N4-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,6-trimethyl-N~4~-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.59049
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9849268
• LogD (pH = 7.4): 2.2247133
• Log P: 2.7409096
• 摩尔折射率: 115.7371 cm^3
• 极化性: 38.88771 Å^3
• 极化表面积: 79.72 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: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.8
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 5