N-(3,4-dihydro-2H-1-benzopyran-3-yl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 599526
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12n(c(cc(n1)C(=O)NC1Cc3c(OC1)cccc3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H19N5O2/c1-11(2)15-8-14(22-18-19-10-20-23(15)18)17(24)21-13-7-12-5-3-4-6-16(12)25-9-13/h3-6,8,10-11,13H,7,9H2,1-2H3,(H,21,24)
• InChIKey: SGGUQSVFSHYVIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5034804
• LogD (pH = 7.4): 2.503481
• Log P: 2.503481
• 摩尔折射率: 104.8853 cm^3
• 极化性: 34.892696 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.1
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3