N,N-dimethyl-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperazine-1-sulfonamide

• ChemBase编号: 703663
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(nc(nc2)C)c2ccccc2)CC1)N(C)C
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H23N5O3S/c1-14-19-13-16(17(20-14)15-7-5-4-6-8-15)18(24)22-9-11-23(12-10-22)27(25,26)21(2)3/h4-8,13H,9-12H2,1-3H3
• InChIKey: QMHOXGFWISJIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]piperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5745864
• LogD (pH = 7.4): 0.574748
• Log P: 0.57475007
• 摩尔折射率: 103.4731 cm^3
• 极化性: 41.25716 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.56
• LOG S: -2.02
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2