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

• ChemBase编号: 380422
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(cc(nc1N)NC(c1ncccc1)C(C)C)N1CCOCC1
• Canonical SMILES: CC(C(c1ccccn1)Nc1cc(nc(n1)N)N1CCOCC1)C
• InChI: InChI=1S/C17H24N6O/c1-12(2)16(13-5-3-4-6-19-13)20-14-11-15(22-17(18)21-14)23-7-9-24-10-8-23/h3-6,11-12,16H,7-10H2,1-2H3,(H3,18,20,21,22)
• InChIKey: BBHXFXBNDKXVLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.863066
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1824937
• LogD (pH = 7.4): 2.378911
• Log P: 2.4953642
• 摩尔折射率: 97.1156 cm^3
• 极化性: 35.343426 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: 2.24
• LOG S: -2.2
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5