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

• ChemBase编号: 329820
• 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(c2ncccn2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C14H18N6OS/c1-15-14-19-11(9-22-14)12(21)18-10-4-2-7-20(8-10)13-16-5-3-6-17-13/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,15,19)(H,18,21)
• InChIKey: IUUFYSJGYQGGPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.787257
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3776592
• LogD (pH = 7.4): 1.3798108
• Log P: 1.3798383
• 摩尔折射率: 86.8757 cm^3
• 极化性: 31.425848 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: 0.61
• LOG S: -2.04
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4