N2-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 625500
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1c(c(cnc1NCc1c(N2CCCCCCC2)nccc1)C)N
• Canonical SMILES: Cc1cnc(nc1N)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C18H26N6/c1-14-12-21-18(23-16(14)19)22-13-15-8-7-9-20-17(15)24-10-5-3-2-4-6-11-24/h7-9,12H,2-6,10-11,13H2,1H3,(H3,19,21,22,23)
• InChIKey: WHRXRUKWDGPOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine
• 别名: N~2~-[(2-azocan-1-ylpyridin-3-yl)methyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.304054
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4966946
• LogD (pH = 7.4): 3.2403407
• Log P: 3.429058
• 摩尔折射率: 101.459 cm^3
• 极化性: 36.41278 Å^3
• 极化表面积: 79.96 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.42
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4