(3R,4R)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 367928
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(c2cc(ncn2)NCCO)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: OCCNc1ncnc(c1)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H28N4O3/c1-13-11-21(16-10-15(18-5-7-22)19-12-20-16)6-4-17(13,23)14-2-8-24-9-3-14/h10,12-14,22-23H,2-9,11H2,1H3,(H,18,19,20)/t13-,17+/m1/s1
• InChIKey: XPFYMHFSFKVAMD-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.250956
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.1456804
• LogD (pH = 7.4): 0.117234446
• Log P: 0.2723092
• 摩尔折射率: 95.5878 cm^3
• 极化性: 35.259922 Å^3
• 极化表面积: 90.74 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: 1.35
• LOG S: -2.81
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5