1-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-3-(dimethylamino)propan-2-ol

• ChemBase编号: 466492
• 分子式: C12H23N5O
• 平均质量: 253.34392
• 单一同位素质量: 253.19026038
• SMILES: n1c(c(c(nc1N)CC)C)NCC(CN(C)C)O
• Canonical SMILES: CCc1nc(N)nc(c1C)NCC(CN(C)C)O
• InChI: InChI=1S/C12H23N5O/c1-5-10-8(2)11(16-12(13)15-10)14-6-9(18)7-17(3)4/h9,18H,5-7H2,1-4H3,(H3,13,14,15,16)
• InChIKey: GEXNOOUCYFWSGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-3-(dimethylamino)propan-2-ol
• IUPAC传统名: 1-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-3-(dimethylamino)propan-2-ol
• 别名: 1-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-3-(dimethylamino)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.509902
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.1566577
• LogD (pH = 7.4): -1.2083231
• Log P: 0.7004682
• 摩尔折射率: 76.1172 cm^3
• 极化性: 27.543762 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 1.88
• LOG S: 0.18
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6