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

• ChemBase编号: 471590
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c12n(c(cc(n1)C(=O)NC(c1nc3c(s1)CCCC3)C)C(C)C)ncn2
• Canonical SMILES: CC(c1nc2c(s1)CCCC2)NC(=O)c1nc2ncnn2c(c1)C(C)C
• InChI: InChI=1S/C18H22N6OS/c1-10(2)14-8-13(23-18-19-9-20-24(14)18)16(25)21-11(3)17-22-12-6-4-5-7-15(12)26-17/h8-11H,4-7H2,1-3H3,(H,21,25)
• InChIKey: ZMTSRMUBEKMWGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.756238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2432265
• LogD (pH = 7.4): 3.2435772
• Log P: 3.243582
• 摩尔折射率: 111.9917 cm^3
• 极化性: 37.389057 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.27
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4