5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 514696
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C17H21N5OS/c1-12-8-15(9-13(2)20-12)21-4-6-22(7-5-21)16(23)14-10-18-17(24-3)19-11-14/h8-11H,4-7H2,1-3H3
• InChIKey: RQZLLIGIBWUSNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47336766
• LogD (pH = 7.4): -0.17403412
• Log P: 1.4380387
• 摩尔折射率: 97.8737 cm^3
• 极化性: 36.30293 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.47
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3