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

• ChemBase编号: 795180
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12n(c(cc(n1)C(=O)NC1CCN(Cc3occc3)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H24N6O2/c1-13(2)17-10-16(23-19-20-12-21-25(17)19)18(26)22-14-5-7-24(8-6-14)11-15-4-3-9-27-15/h3-4,9-10,12-14H,5-8,11H2,1-2H3,(H,22,26)
• InChIKey: XVAYNFNEGYOOND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.025798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76410645
• LogD (pH = 7.4): 0.97937596
• Log P: 1.5713017
• 摩尔折射率: 113.8079 cm^3
• 极化性: 38.14175 Å^3
• 极化表面积: 88.56 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.25
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 5