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

• ChemBase编号: 438742
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C14H21N3OS/c1-3-13-15-7-12(8-16-13)14(18)17-6-4-5-11(9-17)10-19-2/h7-8,11H,3-6,9-10H2,1-2H3
• InChIKey: QNFTUAJZYDJVNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8511122
• LogD (pH = 7.4): 1.8511243
• Log P: 1.8511244
• 摩尔折射率: 79.9685 cm^3
• 极化性: 30.206905 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.74
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4