(3R,4R)-1-(2,6-diaminopyrimidin-4-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 482197
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: n1c(N2C[C@H]([C@H](N3CCN(CC3)CCc3ccccc3)CC2)O)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H31N7O/c22-19-14-20(25-21(23)24-19)28-9-7-17(18(29)15-28)27-12-10-26(11-13-27)8-6-16-4-2-1-3-5-16/h1-5,14,17-18,29H,6-13,15H2,(H4,22,23,24,25)/t17-,18-/m1/s1
• InChIKey: TXYLUSADRUPABG-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2,6-diaminopyrimidin-4-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2,6-diaminopyrimidin-4-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(2,6-diamino-4-pyrimidinyl)-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.20662
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.7698922
• LogD (pH = 7.4): 0.2705721
• Log P: 1.5643939
• 摩尔折射率: 119.0906 cm^3
• 极化性: 43.93983 Å^3
• 极化表面积: 107.77 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: 5
• 质子供体: 3
• Log P: 0.18
• LOG S: -1.24
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 5