2-(ethylamino)-4-methyl-N-[1-(pyrazin-2-yl)piperidin-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 707010
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC1CCCN(C1)c1cnccn1)C
• InChI: InChI=1S/C16H22N6OS/c1-3-18-16-20-11(2)14(24-16)15(23)21-12-5-4-8-22(10-12)13-9-17-6-7-19-13/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,18,20)(H,21,23)
• InChIKey: CAVBQBADHVIGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-4-methyl-N-[1-(pyrazin-2-yl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-4-methyl-N-[1-(pyrazin-2-yl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-4-methyl-N-(1-pyrazin-2-ylpiperidin-3-yl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.43129
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0181425
• LogD (pH = 7.4): 1.0184388
• Log P: 1.0184426
• 摩尔折射率: 95.7613 cm^3
• 极化性: 35.00694 Å^3
• 极化表面积: 83.04 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: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.39
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5