N-methyl-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazin-2-amine

• ChemBase编号: 793255
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: N1(C(c2ccc(c3c(nccn3)NC)cc2)C)CCCCC1
• Canonical SMILES: CNc1nccnc1c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C18H24N4/c1-14(22-12-4-3-5-13-22)15-6-8-16(9-7-15)17-18(19-2)21-11-10-20-17/h6-11,14H,3-5,12-13H2,1-2H3,(H,19,21)
• InChIKey: KTRMFPHGRUFOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazin-2-amine
• IUPAC传统名: N-methyl-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazin-2-amine
• 别名: N-methyl-3-[4-(1-piperidin-1-ylethyl)phenyl]pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 19.837414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56449306
• LogD (pH = 7.4): 0.63051665
• Log P: 2.8465502
• 摩尔折射率: 92.1192 cm^3
• 极化性: 36.21947 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.56
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4