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

• ChemBase编号: 725594
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nc(c(cn1)C(Nc1ncccn1)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)Nc1ncccn1
• InChI: InChI=1S/C18H26N6/c1-14(22-17-19-9-8-10-20-17)16-13-21-18(23-15(16)2)24-11-6-4-3-5-7-12-24/h8-10,13-14H,3-7,11-12H2,1-2H3,(H,19,20,22)
• InChIKey: WBJOBPDETKNRKH-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}pyrimidin-2-amine
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}pyrimidin-2-amine
• 别名: N-[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.151149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0649016
• LogD (pH = 7.4): 3.0763931
• Log P: 3.076541
• 摩尔折射率: 98.8679 cm^3
• 极化性: 36.22681 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 3.79
• LOG S: -4.82
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4