2-[(2-amino-5-butyl-6-methylpyrimidin-4-yl)amino]-1-(pyridin-2-yl)ethan-1-ol

• ChemBase编号: 839699
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(c(c(nc1N)C)CCCC)NCC(c1ncccc1)O
• Canonical SMILES: CCCCc1c(NCC(c2ccccn2)O)nc(nc1C)N
• InChI: InChI=1S/C16H23N5O/c1-3-4-7-12-11(2)20-16(17)21-15(12)19-10-14(22)13-8-5-6-9-18-13/h5-6,8-9,14,22H,3-4,7,10H2,1-2H3,(H3,17,19,20,21)
• InChIKey: AVLWLJOIHNOEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-5-butyl-6-methylpyrimidin-4-yl)amino]-1-(pyridin-2-yl)ethan-1-ol
• IUPAC传统名: 2-[(2-amino-5-butyl-6-methylpyrimidin-4-yl)amino]-1-(pyridin-2-yl)ethanol
• 别名: 2-[(2-amino-5-butyl-6-methylpyrimidin-4-yl)amino]-1-pyridin-2-ylethanol

理论计算性质

JChem

• Acid pKa: 13.416337
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.21553433
• LogD (pH = 7.4): 1.4981477
• Log P: 2.0554557
• 摩尔折射率: 89.2828 cm^3
• 极化性: 32.86115 Å^3
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.64
• LOG S: -1.42
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 7