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

• ChemBase编号: 332763
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c12n(c(cc(n1)C(=O)NC1CN(Cc3sccc3)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C19H24N6OS/c1-13(2)17-9-16(23-19-20-12-21-25(17)19)18(26)22-14-5-3-7-24(10-14)11-15-6-4-8-27-15/h4,6,8-9,12-14H,3,5,7,10-11H2,1-2H3,(H,22,26)
• InChIKey: XATCFFHEHAODQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6750762
• LogD (pH = 7.4): 2.3876061
• Log P: 2.8813393
• 摩尔折射率: 118.0861 cm^3
• 极化性: 39.924107 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.29
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5