N4-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 669169
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c1(nc(c(cn1)C(Nc1nc(ncc1)N)C)C)N1CCCCCCC1
• Canonical SMILES: Nc1nccc(n1)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C18H27N7/c1-13(22-16-8-9-20-17(19)24-16)15-12-21-18(23-14(15)2)25-10-6-4-3-5-7-11-25/h8-9,12-13H,3-7,10-11H2,1-2H3,(H3,19,20,22,24)
• InChIKey: DXUTXWRIBYFTPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}pyrimidine-2,4-diamine
• 别名: N~4~-[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.835056
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.500793
• LogD (pH = 7.4): 2.5691333
• Log P: 2.8420725
• 摩尔折射率: 103.8818 cm^3
• 极化性: 37.365265 Å^3
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.09
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4