methyl 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-4-(methylsulfanyl)butanoate

• ChemBase编号: 430367
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(ncc(cn1)CNC(C(=O)OC)CCSC)c1cc(ccc1)C
• Canonical SMILES: CSCCC(C(=O)OC)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C18H23N3O2S/c1-13-5-4-6-15(9-13)17-20-11-14(12-21-17)10-19-16(7-8-24-3)18(22)23-2/h4-6,9,11-12,16,19H,7-8,10H2,1-3H3
• InChIKey: JKMATJIUNFJNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-4-(methylsulfanyl)butanoate
• 别名: methyl 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-4-(methylthio)butanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9241302
• LogD (pH = 7.4): 3.1672368
• Log P: 3.1714125
• 摩尔折射率: 108.8589 cm^3
• 极化性: 38.81951 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.67
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 9