N-[4-(4-{[1-(thiophen-2-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase编号: 454125
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(NC(Cc3sccc3)C)CC2)cc1
• Canonical SMILES: CC(Cc1cccs1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C23H27N5OS/c1-17(15-21-3-2-14-30-21)26-19-8-12-28(13-9-19)20-6-4-18(5-7-20)27-23(29)22-16-24-10-11-25-22/h2-7,10-11,14,16-17,19,26H,8-9,12-13,15H2,1H3,(H,27,29)
• InChIKey: GFCBASNTPLFYEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1607895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11994135
• LogD (pH = 7.4): 0.49328026
• Log P: 3.1100287
• 摩尔折射率: 122.2774 cm^3
• 极化性: 45.98487 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.82
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7