N-ethyl-5-[4-(4-methylbenzenesulfonyl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 588238
• 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)c2cnc(nc2)NCC)CC1)c1ccc(cc1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H23N5O3S/c1-3-19-18-20-12-15(13-21-18)17(24)22-8-10-23(11-9-22)27(25,26)16-6-4-14(2)5-7-16/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20,21)
• InChIKey: OERIQEOLCODSOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[4-(4-methylbenzenesulfonyl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[4-(4-methylbenzenesulfonyl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-({4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.320116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0530131
• LogD (pH = 7.4): 1.0530992
• Log P: 1.0531002
• 摩尔折射率: 105.595 cm^3
• 极化性: 39.52011 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.55
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4