N4-[3-methyl-1-(pyridin-3-yl)butyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 458140
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(cc(nc1N)NC(c1cnccc1)CC(C)C)N1CCOCC1
• Canonical SMILES: CC(CC(c1cccnc1)Nc1cc(nc(n1)N)N1CCOCC1)C
• InChI: InChI=1S/C18H26N6O/c1-13(2)10-15(14-4-3-5-20-12-14)21-16-11-17(23-18(19)22-16)24-6-8-25-9-7-24/h3-5,11-13,15H,6-10H2,1-2H3,(H3,19,21,22,23)
• InChIKey: LSYSBHYBEPYGAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.023819
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2367412
• LogD (pH = 7.4): 2.5069458
• Log P: 2.628318
• 摩尔折射率: 102.2407 cm^3
• 极化性: 37.1816 Å^3
• 极化表面积: 89.19 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -2.76
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 6