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

• ChemBase编号: 471443
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c1(nc(sc1)NC)C(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C14H18N6OS/c1-15-14-19-11(9-22-14)13(21)18-10-3-2-6-20(8-10)12-7-16-4-5-17-12/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,15,19)(H,18,21)
• InChIKey: PACHOXNGJNCSJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.787269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7835575
• LogD (pH = 7.4): 0.7836739
• Log P: 0.7836754
• 摩尔折射率: 86.2651 cm^3
• 极化性: 31.422714 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.65
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4