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

• ChemBase编号: 398115
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(nc(c(cn1)C(NCc1ccncc1)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NCc1ccncc1
• InChI: InChI=1S/C20H29N5/c1-16(22-14-18-8-10-21-11-9-18)19-15-23-20(24-17(19)2)25-12-6-4-3-5-7-13-25/h8-11,15-16,22H,3-7,12-14H2,1-2H3
• InChIKey: KQAOHFOUBMOQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}(pyridin-4-ylmethyl)amine
• IUPAC传统名: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}(pyridin-4-ylmethyl)amine
• 别名: 1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51873434
• LogD (pH = 7.4): 2.2363527
• Log P: 3.1891634
• 摩尔折射率: 103.1549 cm^3
• 极化性: 39.353527 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.69
• LOG S: -4.2
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5