N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 705375
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2cc(SC)ccc2)C)ncc1
• Canonical SMILES: CSc1cccc(c1)CN(c1nccc(n1)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H23N5S/c1-13-18(14(2)24(4)22-13)17-9-10-20-19(21-17)23(3)12-15-7-6-8-16(11-15)25-5/h6-11H,12H2,1-5H3
• InChIKey: HAEDPJFMAJBMJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[3-(methylthio)benzyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9784954
• LogD (pH = 7.4): 3.9810896
• Log P: 3.9811227
• 摩尔折射率: 117.8772 cm^3
• 极化性: 40.91016 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.57
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5