5-ethyl-N4-methyl-N4-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 688974
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(N(Cc2cc(no2)c2cnccc2)C)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N(Cc1onc(c1)c1cccnc1)C)N
• InChI: InChI=1S/C16H18N6O/c1-3-11-9-19-16(17)20-15(11)22(2)10-13-7-14(21-23-13)12-5-4-6-18-8-12/h4-9H,3,10H2,1-2H3,(H2,17,19,20)
• InChIKey: HOAWLZWKKUQNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-methyl-N4-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-methyl-N4-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-methyl-N~4~-[(3-pyridin-3-ylisoxazol-5-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.55814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1610079
• LogD (pH = 7.4): 2.239254
• Log P: 2.3845098
• 摩尔折射率: 90.2924 cm^3
• 极化性: 33.732643 Å^3
• 极化表面积: 93.96 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.57
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5