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

• ChemBase编号: 448744
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1nc3c(s1)cccc3)C)C(C)C)ncn2
• Canonical SMILES: CN(C(=O)c1nc2ncnn2c(c1)C(C)C)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H18N6OS/c1-11(2)14-8-13(22-18-19-10-20-24(14)18)17(25)23(3)9-16-21-12-6-4-5-7-15(12)26-16/h4-8,10-11H,9H2,1-3H3
• InChIKey: JVDBFPCSVBTNDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.921266
• LogD (pH = 7.4): 2.9213169
• Log P: 2.9213173
• 摩尔折射率: 111.2603 cm^3
• 极化性: 38.384632 Å^3
• 极化表面积: 76.28 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: 0
• Log P: 1.61
• LOG S: -4.36
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 4