N4-[1-(3-methylpyridin-2-yl)propan-2-yl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 693400
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(cc(nc1N)NC(Cc1ncccc1C)C)N1CCOCC1
• Canonical SMILES: CC(Cc1ncccc1C)Nc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C17H24N6O/c1-12-4-3-5-19-14(12)10-13(2)20-15-11-16(22-17(18)21-15)23-6-8-24-9-7-23/h3-5,11,13H,6-10H2,1-2H3,(H3,18,20,21,22)
• InChIKey: DLBYDBTYPAHKDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(3-methylpyridin-2-yl)propan-2-yl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(3-methylpyridin-2-yl)propan-2-yl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.044903
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.377358
• LogD (pH = 7.4): 2.0640023
• Log P: 2.2061138
• 摩尔折射率: 97.7855 cm^3
• 极化性: 35.19502 Å^3
• 极化表面积: 89.19 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: 2.41
• LOG S: -2.35
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5