N4-cyclopropyl-6-(2-ethoxypyridin-3-yl)pyrimidine-2,4-diamine

• ChemBase编号: 346107
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: n1c(cc(nc1N)c1c(nccc1)OCC)NC1CC1
• Canonical SMILES: CCOc1ncccc1c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C14H17N5O/c1-2-20-13-10(4-3-7-16-13)11-8-12(17-9-5-6-9)19-14(15)18-11/h3-4,7-9H,2,5-6H2,1H3,(H3,15,17,18,19)
• InChIKey: NWXLXLQPKIDDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-6-(2-ethoxypyridin-3-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-cyclopropyl-6-(2-ethoxypyridin-3-yl)pyrimidine-2,4-diamine
• 别名: N~4~-cyclopropyl-6-(2-ethoxypyridin-3-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.643408
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5525845
• LogD (pH = 7.4): 2.0298896
• Log P: 2.0413933
• 摩尔折射率: 79.2198 cm^3
• 极化性: 30.029167 Å^3
• 极化表面积: 85.95 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: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.33
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 5