N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(methylsulfanyl)pyrimidine-5-carboxamide

• ChemBase编号: 421583
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(ncc(c1)CN(C(=O)c1cnc(nc1)SC)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1cnc(nc1)SC)C
• InChI: InChI=1S/C18H19N5O2S/c1-22(17(24)14-9-19-18(26-3)20-10-14)11-13-8-21-23(12-13)15-5-4-6-16(7-15)25-2/h4-10,12H,11H2,1-3H3
• InChIKey: GCXFPVISTBDDCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(methylsulfanyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-(methylsulfanyl)pyrimidine-5-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(methylthio)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3073173
• LogD (pH = 7.4): 2.3073509
• Log P: 2.3073514
• 摩尔折射率: 103.7365 cm^3
• 极化性: 39.16689 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.8
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6