(3R,4R)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 768099
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1c(N2C[C@H]([C@H](N3CCN(c4ncccc4)CC3)CC2)O)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H27N7O2/c1-28-18-12-17(22-19(20)23-18)26-7-5-14(15(27)13-26)24-8-10-25(11-9-24)16-4-2-3-6-21-16/h2-4,6,12,14-15,27H,5,7-11,13H2,1H3,(H2,20,22,23)/t14-,15-/m1/s1
• InChIKey: KYJABRUGUHVPSF-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(2-amino-6-methoxy-4-pyrimidinyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204096
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.930146
• LogD (pH = 7.4): 0.98599017
• Log P: 1.4904195
• 摩尔折射率: 110.1409 cm^3
• 极化性: 40.459095 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.94
• LOG S: -1.8
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4