N7-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine

• ChemBase编号: 546523
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n12c(nc(cc1nnc2)NCC1Cc2c(OC1)cc(cc2)OC)N
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNc1nc(N)n2c(c1)nnc2
• InChI: InChI=1S/C16H18N6O2/c1-23-12-3-2-11-4-10(8-24-13(11)5-12)7-18-14-6-15-21-19-9-22(15)16(17)20-14/h2-3,5-6,9-10,18H,4,7-8H2,1H3,(H2,17,20)
• InChIKey: WRMMAMDQNKFLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N7-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine
• IUPAC传统名: N7-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine
• 别名: N~7~-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl][1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine

理论计算性质

JChem

• Acid pKa: 17.864025
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0567647
• LogD (pH = 7.4): 0.032212045
• Log P: 0.1540918
• 摩尔折射率: 93.9648 cm^3
• 极化性: 33.181843 Å^3
• 极化表面积: 99.59 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.01
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 4