5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 326782
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H20N4OS/c1-23-12-13-4-3-7-21(11-13)17(22)15-9-19-16(20-10-15)14-5-2-6-18-8-14/h2,5-6,8-10,13H,3-4,7,11-12H2,1H3
• InChIKey: FWWKCTPBVFHTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine
• 别名: 5-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8034118
• LogD (pH = 7.4): 1.8116211
• Log P: 1.8117269
• 摩尔折射率: 103.9714 cm^3
• 极化性: 35.97889 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.29
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4