2-[methyl(pyrazin-2-ylmethyl)amino]-2-[6-(piperidin-1-yl)pyridin-3-yl]acetic acid

• ChemBase编号: 439512
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N(C(C(=O)O)c1cnc(N2CCCCC2)cc1)(Cc1nccnc1)C
• Canonical SMILES: CN(C(c1ccc(nc1)N1CCCCC1)C(=O)O)Cc1cnccn1
• InChI: InChI=1S/C18H23N5O2/c1-22(13-15-12-19-7-8-20-15)17(18(24)25)14-5-6-16(21-11-14)23-9-3-2-4-10-23/h5-8,11-12,17H,2-4,9-10,13H2,1H3,(H,24,25)
• InChIKey: IGHYTYANQJGKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyrazin-2-ylmethyl)amino]-2-[6-(piperidin-1-yl)pyridin-3-yl]acetic acid
• IUPAC传统名: [methyl(pyrazin-2-ylmethyl)amino][6-(piperidin-1-yl)pyridin-3-yl]acetic acid
• 别名: [methyl(pyrazin-2-ylmethyl)amino](6-piperidin-1-ylpyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.377705
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.727118
• LogD (pH = 7.4): -1.9729776
• Log P: -0.6066623
• 摩尔折射率: 94.9344 cm^3
• 极化性: 36.255665 Å^3
• 极化表面积: 82.45 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: 1.3
• LOG S: -4.87
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6