3-methyl-3-{4-[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 534697
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: S1(=O)(=O)CC(n2ncc(c2)C2=CCN(Cc3ncccn3)CC2)(CC1)C
• Canonical SMILES: O=S1(=O)CCC(C1)(C)n1ncc(c1)C1=CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C18H23N5O2S/c1-18(5-10-26(24,25)14-18)23-12-16(11-21-23)15-3-8-22(9-4-15)13-17-19-6-2-7-20-17/h2-3,6-7,11-12H,4-5,8-10,13-14H2,1H3
• InChIKey: PJJLBYNDEPISNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-{4-[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-methyl-3-{4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 2-{[4-[1-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.07336534
• LogD (pH = 7.4): 0.10053125
• Log P: 0.1008888
• 摩尔折射率: 112.3499 cm^3
• 极化性: 39.285343 Å^3
• 极化表面积: 80.98 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: 6
• 质子供体: 0
• Log P: -0.93
• LOG S: -1.43
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4