5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 712004
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C16H19N5OS/c1-12-4-3-5-17-14(12)20-6-8-21(9-7-20)15(22)13-10-18-16(23-2)19-11-13/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: KXQPXNXXBLCAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[4-(3-methyl-2-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): 1.1240257
• LogD (pH = 7.4): 2.1681101
• Log P: 2.2831774
• 摩尔折射率: 94.0454 cm^3
• 极化性: 34.54465 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: 0.51
• LOG S: -2.04
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3