N,N-dimethyl-4-[2-(methylamino)pyridine-3-carbonyl]piperazine-1-sulfonamide

• ChemBase编号: 447102
• 分子式: C13H21N5O3S
• 平均质量: 327.40254
• 单一同位素质量: 327.13651056
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(nccc2)NC)CC1)N(C)C
• Canonical SMILES: CNc1ncccc1C(=O)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H21N5O3S/c1-14-12-11(5-4-6-15-12)13(19)17-7-9-18(10-8-17)22(20,21)16(2)3/h4-6H,7-10H2,1-3H3,(H,14,15)
• InChIKey: KXDYNRZMRDHXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[2-(methylamino)pyridine-3-carbonyl]piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[2-(methylamino)pyridine-3-carbonyl]piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-{[2-(methylamino)pyridin-3-yl]carbonyl}piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 19.860535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.88568336
• LogD (pH = 7.4): -0.6724507
• Log P: -0.6688481
• 摩尔折射率: 85.7706 cm^3
• 极化性: 32.488564 Å^3
• 极化表面积: 85.85 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: 4
• 质子供体: 1
• Log P: -1.14
• LOG S: -1.92
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 2