(3R,4R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 526737
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c(N2C[C@H]([C@H](N3CCN(c4ncccc4)CC3)CC2)O)ncc(c1N)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C19H27N7O/c1-14-12-22-19(23-18(14)20)26-7-5-15(16(27)13-26)24-8-10-25(11-9-24)17-4-2-3-6-21-17/h2-4,6,12,15-16,27H,5,7-11,13H2,1H3,(H2,20,22,23)/t15-,16-/m1/s1
• InChIKey: FNESXYZLFMSMJL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(4-amino-5-methyl-2-pyrimidinyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.20444
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.5958525
• LogD (pH = 7.4): 1.1070915
• Log P: 1.5670546
• 摩尔折射率: 108.4054 cm^3
• 极化性: 39.68591 Å^3
• 极化表面积: 94.64 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: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.42
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 3