(3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol

• ChemBase编号: 515698
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C17H23N5O/c1-17(23)7-8-22(15-10-14(18)20-16(19)21-15)11-13(17)9-12-5-3-2-4-6-12/h2-6,10,13,23H,7-9,11H2,1H3,(H4,18,19,20,21)/t13-,17+/m0/s1
• InChIKey: JDFFYBIVTWJMNQ-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-(2,6-diaminopyrimidin-4-yl)-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.694823
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5521722
• LogD (pH = 7.4): 1.8433639
• Log P: 2.0239608
• 摩尔折射率: 94.5996 cm^3
• 极化性: 34.249184 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.98
• LOG S: -3.18
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 3