N4-[(2-ethoxypyridin-3-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 586893
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c(cc(nc1N)NCc1c(nccc1)OCC)N1CCOCC1
• Canonical SMILES: CCOc1ncccc1CNc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C16H22N6O2/c1-2-24-15-12(4-3-5-18-15)11-19-13-10-14(21-16(17)20-13)22-6-8-23-9-7-22/h3-5,10H,2,6-9,11H2,1H3,(H3,17,19,20,21)
• InChIKey: PNAVSMLPMSRFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2-ethoxypyridin-3-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2-ethoxypyridin-3-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[(2-ethoxypyridin-3-yl)methyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.040022
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.4073067
• LogD (pH = 7.4): 1.6240575
• Log P: 1.751227
• 摩尔折射率: 95.6736 cm^3
• 极化性: 34.207577 Å^3
• 极化表面积: 98.42 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: 2
• Log P: 2.35
• LOG S: -3.61
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 6