dimethyl[(4-methyl-5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 349793
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2c(nccc2)SC)CCC1)C
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C18H26N6OS/c1-22(2)12-15-20-21-16(23(15)3)13-7-6-10-24(11-13)18(25)14-8-5-9-19-17(14)26-4/h5,8-9,13H,6-7,10-12H2,1-4H3
• InChIKey: PIPBJDVSQJCMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-[4-methyl-5-(1-{[2-(methylthio)pyridin-3-yl]carbonyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.053696733
• LogD (pH = 7.4): 0.933042
• Log P: 0.9842324
• 摩尔折射率: 107.8656 cm^3
• 极化性: 39.996548 Å^3
• 极化表面积: 67.15 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: 0.4
• LOG S: -2.27
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5