(3R,4R)-4-amino-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 685754
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(ncc(CN2C[C@H]([C@@H](CC2)N)O)cn1)c1ncccc1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C15H19N5O/c16-12-4-6-20(10-14(12)21)9-11-7-18-15(19-8-11)13-3-1-2-5-17-13/h1-3,5,7-8,12,14,21H,4,6,9-10,16H2/t12-,14-/m1/s1
• InChIKey: CPZATEDQCCKYGK-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.238594
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3694973
• LogD (pH = 7.4): -2.4115977
• Log P: 0.01340563
• 摩尔折射率: 90.6261 cm^3
• 极化性: 31.917423 Å^3
• 极化表面积: 88.16 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: 6
• 质子供体: 2
• Log P: -0.53
• LOG S: 0.18
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3