1-{6-hydroxy-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one

• ChemBase编号: 374213
• 分子式: C14H21N9O2
• 平均质量: 347.37564
• 单一同位素质量: 347.18182096
• SMILES: n1c(N2CC(CN(C(=O)Cc3nnn[nH]3)CC2)O)cc(nc1NC)C
• Canonical SMILES: CNc1nc(C)cc(n1)N1CCN(CC(C1)O)C(=O)Cc1[nH]nnn1
• InChI: InChI=1S/C14H21N9O2/c1-9-5-12(17-14(15-2)16-9)22-3-4-23(8-10(24)7-22)13(25)6-11-18-20-21-19-11/h5,10,24H,3-4,6-8H2,1-2H3,(H,15,16,17)(H,18,19,20,21)
• InChIKey: CYNNYEUFWRHQAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• 别名: 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(1H-tetrazol-5-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 4.2502184
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -3.967115
• LogD (pH = 7.4): -3.2179458
• Log P: -4.029986
• 摩尔折射率: 94.9392 cm^3
• 极化性: 33.22718 Å^3
• 极化表面积: 136.05 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: 7
• 质子供体: 3
• Log P: -2.41
• LOG S: -0.98
• 极化表面积: 136.05 Å^2
• 可自由旋转的化学键: 4