2-[4-(3-methoxypyrazin-2-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 656463
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(c2c(nccn2)OC)CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1nccnc1OC
• InChI: InChI=1S/C18H25N5O2/c1-14-4-3-5-15(21-14)12-22-9-10-23(13-16(22)6-11-24)17-18(25-2)20-8-7-19-17/h3-5,7-8,16,24H,6,9-13H2,1-2H3
• InChIKey: YVFBKAWNGMMGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methoxypyrazin-2-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(3-methoxypyrazin-2-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(3-methoxy-2-pyrazinyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.14415959
• LogD (pH = 7.4): 0.6440484
• Log P: 0.67357576
• 摩尔折射率: 96.666 cm^3
• 极化性: 36.97263 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -0.53
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6