N-methyl-5-[(methylsulfanyl)methyl]-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyridin-2-amine

• ChemBase编号: 707442
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: n1(ncc(c1)CN(c1ncc(cc1)CSC)C)c1ccccc1
• Canonical SMILES: CSCc1ccc(nc1)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C18H20N4S/c1-21(18-9-8-15(10-19-18)14-23-2)12-16-11-20-22(13-16)17-6-4-3-5-7-17/h3-11,13H,12,14H2,1-2H3
• InChIKey: SIPTWLRXVAVWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(methylsulfanyl)methyl]-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyridin-2-amine
• IUPAC传统名: N-methyl-5-[(methylsulfanyl)methyl]-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine
• 别名: N-methyl-5-[(methylthio)methyl]-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4648612
• LogD (pH = 7.4): 4.116768
• Log P: 4.139395
• 摩尔折射率: 99.113 cm^3
• 极化性: 37.69059 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.59
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6