6-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 533273
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(C(=O)N(C)C)nc(NC2CN(C3Cc4c(C3)cccc4)CCC2)cnc1
• Canonical SMILES: CN(C(=O)c1cncc(n1)NC1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H27N5O/c1-25(2)21(27)19-12-22-13-20(24-19)23-17-8-5-9-26(14-17)18-10-15-6-3-4-7-16(15)11-18/h3-4,6-7,12-13,17-18H,5,8-11,14H2,1-2H3,(H,23,24)
• InChIKey: RDPGMPNKGZWGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]amino}-N,N-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.838533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3022562
• LogD (pH = 7.4): 0.30258733
• Log P: 1.8859783
• 摩尔折射率: 108.329 cm^3
• 极化性: 40.43828 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.38
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4