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

• ChemBase编号: 353387
• 分子式: C21H37N5
• 平均质量: 359.55198
• 单一同位素质量: 359.30489621
• SMILES: c1(nc(c(cn1)C(NC1CCN(CC1)CC)C)C)N1CCCCCCC1
• Canonical SMILES: CCN1CCC(CC1)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C21H37N5/c1-4-25-14-10-19(11-15-25)23-17(2)20-16-22-21(24-18(20)3)26-12-8-6-5-7-9-13-26/h16-17,19,23H,4-15H2,1-3H3
• InChIKey: BXKDUIMUFCJLBQ-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}-1-ethylpiperidin-4-amine
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-1-ethylpiperidin-4-amine
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-1-ethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0724156
• LogD (pH = 7.4): 0.4867987
• Log P: 3.0659769
• 摩尔折射率: 110.8989 cm^3
• 极化性: 42.51298 Å^3
• 极化表面积: 44.29 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: 3.62
• LOG S: -3.47
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4