N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide

• ChemBase编号: 641313
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n12c(nc(n2)CC(=O)NCC2Cc3c(OC2)cccc3)nc(cc1O)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2O)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H19N5O3/c1-11-6-17(25)23-18(20-11)21-15(22-23)8-16(24)19-9-12-7-13-4-2-3-5-14(13)26-10-12/h2-6,12,25H,7-10H2,1H3,(H,19,24)
• InChIKey: QECUIEUUPRUPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.147069
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8358248
• LogD (pH = 7.4): 1.7674677
• Log P: 1.8367748
• 摩尔折射率: 105.59 cm^3
• 极化性: 35.733345 Å^3
• 极化表面积: 101.64 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: 6
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.15
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 4