N4-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 640021
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c1(nc(c(cn1)C(Nc1nc(nc(c1)C)N)C)C)N1CCCCCCC1
• Canonical SMILES: Cc1cc(nc(n1)N)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C19H29N7/c1-13-11-17(25-18(20)22-13)23-14(2)16-12-21-19(24-15(16)3)26-9-7-5-4-6-8-10-26/h11-12,14H,4-10H2,1-3H3,(H3,20,22,23,25)
• InChIKey: CITACLMJCMNLKL-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}-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.027514
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1118027
• LogD (pH = 7.4): 2.2229264
• Log P: 2.9734426
• 摩尔折射率: 108.4733 cm^3
• 极化性: 39.127922 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: 4.44
• LOG S: -5.58
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4