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

• ChemBase编号: 729458
• 分子式: C18H30N4
• 平均质量: 302.4576
• 单一同位素质量: 302.24704698
• SMILES: c1(nc(c(cn1)C(NCC1CC1)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NCC1CC1
• InChI: InChI=1S/C18H30N4/c1-14(19-12-16-8-9-16)17-13-20-18(21-15(17)2)22-10-6-4-3-5-7-11-22/h13-14,16,19H,3-12H2,1-2H3
• InChIKey: YIPSBWAGHIEONV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3019162
• LogD (pH = 7.4): 1.4561381
• Log P: 3.46294
• 摩尔折射率: 92.6412 cm^3
• 极化性: 35.455105 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.15
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5