2-(ethylamino)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 563857
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H21N5OS/c1-2-17-16-19-9-11(10-20-16)15(22)18-8-7-14-21-12-5-3-4-6-13(12)23-14/h9-10H,2-8H2,1H3,(H,18,22)(H,17,19,20)
• InChIKey: RVWKOCAYPYUAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.714216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7835879
• LogD (pH = 7.4): 1.7844672
• Log P: 1.7844785
• 摩尔折射率: 92.4297 cm^3
• 极化性: 33.767838 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.56
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6