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

• ChemBase编号: 333099
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c12nc(sc1CCCC2NC(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C15H18N4OS/c1-3-13-16-7-10(8-17-13)15(20)19-11-5-4-6-12-14(11)18-9(2)21-12/h7-8,11H,3-6H2,1-2H3,(H,19,20)
• InChIKey: ZCJZSFYWUFLFFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.11468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.112032
• LogD (pH = 7.4): 2.1147213
• Log P: 2.1147563
• 摩尔折射率: 81.8832 cm^3
• 极化性: 30.704964 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.55
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3