2-(methylsulfanyl)-5-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 850962
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: N1(C(=O)c2cnc(nc2)SC)CC(OCc2ncccc2)CCC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H20N4O2S/c1-24-17-19-9-13(10-20-17)16(22)21-8-4-6-15(11-21)23-12-14-5-2-3-7-18-14/h2-3,5,7,9-10,15H,4,6,8,11-12H2,1H3
• InChIKey: DNZFSRCIRSSGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrimidine
• 别名: 2-(methylthio)-5-{[3-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6534504
• LogD (pH = 7.4): 1.6614891
• Log P: 1.6615926
• 摩尔折射率: 94.4872 cm^3
• 极化性: 36.014416 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -0.79
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5