3-[({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}amino)methyl]phenol

• ChemBase编号: 543374
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc(c(cn1)C(NCc1cc(O)ccc1)C)C)N1CCCCCCC1
• Canonical SMILES: Oc1cccc(c1)CNC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C21H30N4O/c1-16(22-14-18-9-8-10-19(26)13-18)20-15-23-21(24-17(20)2)25-11-6-4-3-5-7-12-25/h8-10,13,15-16,22,26H,3-7,11-12,14H2,1-2H3
• InChIKey: JATYSRZPGPQCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}amino)methyl]phenol
• IUPAC传统名: 3-[({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}amino)methyl]phenol
• 别名: 3-[({1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.45115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5327076
• LogD (pH = 7.4): 3.2586505
• Log P: 3.8984237
• 摩尔折射率: 107.2927 cm^3
• 极化性: 40.854008 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.55
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5