1-(furan-3-carbonyl)-4-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase编号: 836397
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(c2nc(N3CCN(C(=O)c4cocc4)CCC3)ncc2C)ncnn1C
• Canonical SMILES: O=C(c1ccoc1)N1CCCN(CC1)c1ncc(c(n1)c1ncnn1C)C
• InChI: InChI=1S/C18H21N7O2/c1-13-10-19-18(22-15(13)16-20-12-21-23(16)2)25-6-3-5-24(7-8-25)17(26)14-4-9-27-11-14/h4,9-12H,3,5-8H2,1-2H3
• InChIKey: RBTPTGWPUGIIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC传统名: 1-(furan-3-carbonyl)-4-[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-1,4-diazepane
• 别名: 1-(3-furoyl)-4-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6300846
• LogD (pH = 7.4): 1.6303381
• Log P: 1.6303413
• 摩尔折射率: 123.3158 cm^3
• 极化性: 37.236267 Å^3
• 极化表面积: 93.18 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: 6
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.33
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 3