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

• ChemBase编号: 374931
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12n(c(cc(n1)C(=O)NCC(Cc1occc1)CO)C(C)C)ncn2
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H21N5O3/c1-11(2)15-7-14(21-17-19-10-20-22(15)17)16(24)18-8-12(9-23)6-13-4-3-5-25-13/h3-5,7,10-12,23H,6,8-9H2,1-2H3,(H,18,24)
• InChIKey: WBQLAVUNJCRJCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0916684
• LogD (pH = 7.4): 1.0916688
• Log P: 1.091669
• 摩尔折射率: 104.1683 cm^3
• 极化性: 34.321087 Å^3
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.14
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 7