N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase编号: 582486
• 分子式: C22H26N6OS
• 平均质量: 422.54644
• 单一同位素质量: 422.18888048
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(NC(Cc3scnc3)C)CC2)cc1
• Canonical SMILES: CC(Cc1cncs1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C22H26N6OS/c1-16(12-20-13-24-15-30-20)26-18-6-10-28(11-7-18)19-4-2-17(3-5-19)27-22(29)21-14-23-8-9-25-21/h2-5,8-9,13-16,18,26H,6-7,10-12H2,1H3,(H,27,29)
• InChIKey: GNNSUOBYZGARFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.158518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2210884
• LogD (pH = 7.4): -0.33880377
• Log P: 1.9883797
• 摩尔折射率: 120.38 cm^3
• 极化性: 45.115437 Å^3
• 极化表面积: 83.04 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: 2
• Log P: 1.73
• LOG S: -4.24
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7