N-[4-(4-{[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase编号: 817115
• 分子式: C27H31N7O
• 平均质量: 469.58134
• 单一同位素质量: 469.25900865
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC1CCN(c2ccc(NC(=O)c3nccnc3)cc2)CC1)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C27H31N7O/c1-3-22(26-32-23-9-4-18(2)16-24(23)33-26)30-20-10-14-34(15-11-20)21-7-5-19(6-8-21)31-27(35)25-17-28-12-13-29-25/h4-9,12-13,16-17,20,22,30H,3,10-11,14-15H2,1-2H3,(H,31,35)(H,32,33)
• InChIKey: SVRCVIKZJNZRSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[4-(4-{[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• 别名: N-[4-(4-{[1-(5-methyl-1H-benzimidazol-2-yl)propyl]amino}-1-piperidinyl)phenyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.552569
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.60490894
• LogD (pH = 7.4): 2.2603996
• Log P: 3.456044
• 摩尔折射率: 138.3999 cm^3
• 极化性: 53.507057 Å^3
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.77
• LOG S: -5.93
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 6