N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 388566
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H18N6O3/c25-17(21-8-15-13-4-2-1-3-12(13)5-6-27-15)14-7-20-16(23-18(14)26)9-24-11-19-10-22-24/h1-4,7,10-11,15H,5-6,8-9H2,(H,21,25)(H,20,23,26)
• InChIKey: JNDVDWPTTUWPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.777561
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5351306
• LogD (pH = 7.4): 1.5351667
• Log P: 1.5353462
• 摩尔折射率: 109.8285 cm^3
• 极化性: 36.184532 Å^3
• 极化表面积: 115.05 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: 7
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.19
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 5