4-[4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carbonyl]piperazine-1-sulfonamide

• ChemBase编号: 519109
• 分子式: C16H19N5O5S
• 平均质量: 393.41756
• 单一同位素质量: 393.11068973
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(nc(nc2)COc2ccccc2)O)CC1)N
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H19N5O5S/c17-27(24,25)21-8-6-20(7-9-21)16(23)13-10-18-14(19-15(13)22)11-26-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H2,17,24,25)(H,18,19,22)
• InChIKey: RHBDXYLJAMJBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carbonyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carbonyl]piperazine-1-sulfonamide
• 别名: 4-{[4-hydroxy-2-(phenoxymethyl)pyrimidin-5-yl]carbonyl}piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.507827
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.54456866
• LogD (pH = 7.4): 0.54424614
• Log P: 0.5445729
• 摩尔折射率: 97.172 cm^3
• 极化性: 37.71283 Å^3
• 极化表面积: 138.95 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: 2
• Log P: -1.9
• LOG S: -1.75
• 极化表面积: 138.95 Å^2
• 可自由旋转的化学键: 4