N-methyl-5-{[methyl({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrimidin-2-amine

• ChemBase编号: 720929
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(Cc1nc(oc1C)c1ccc(cc1)SC)C
• InChI: InChI=1S/C19H23N5OS/c1-13-17(12-24(3)11-14-9-21-19(20-2)22-10-14)23-18(25-13)15-5-7-16(26-4)8-6-15/h5-10H,11-12H2,1-4H3,(H,20,21,22)
• InChIKey: GXNDAAJKDVMOHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.556244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.662106
• LogD (pH = 7.4): 2.686337
• Log P: 2.7430816
• 摩尔折射率: 119.2148 cm^3
• 极化性: 41.06402 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.7
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 7