N,N-dimethyl-6-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)pyrazine-2-carboxamide

• ChemBase编号: 745648
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nc(N2CC(Nc3ccc(cc3)C(C)C)CCC2)cnc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1CCCC(C1)Nc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H29N5O/c1-15(2)16-7-9-17(10-8-16)23-18-6-5-11-26(14-18)20-13-22-12-19(24-20)21(27)25(3)4/h7-10,12-13,15,18,23H,5-6,11,14H2,1-4H3
• InChIKey: OHQDQAOLIHEGRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)pyrazine-2-carboxamide
• IUPAC传统名: 6-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-N,N-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8088646
• LogD (pH = 7.4): 2.9078963
• Log P: 2.9093177
• 摩尔折射率: 110.6709 cm^3
• 极化性: 40.857796 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.11
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5