N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-4-methoxypyrimidin-2-amine

• ChemBase编号: 447817
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nc(c(cn1)C(Nc1nc(ccn1)OC)C)C)N1CCCCCCC1
• Canonical SMILES: COc1ccnc(n1)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C19H28N6O/c1-14(22-18-20-10-9-17(24-18)26-3)16-13-21-19(23-15(16)2)25-11-7-5-4-6-8-12-25/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,20,22,24)
• InChIKey: VGSSZFOISZDLJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-4-methoxypyrimidin-2-amine
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-4-methoxypyrimidin-2-amine
• 别名: N-[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]-4-methoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.8478365
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4403133
• LogD (pH = 7.4): 3.5123396
• Log P: 3.5133271
• 摩尔折射率: 105.6446 cm^3
• 极化性: 38.752514 Å^3
• 极化表面积: 76.06 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: 3.7
• LOG S: -4.96
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 5