(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase编号: 723357
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(nc(ccn1)N)N1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: Nc1ccnc(n1)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C14H22N4O/c1-10-9-18(13-16-7-5-12(15)17-13)8-6-14(10,19)11-3-2-4-11/h5,7,10-11,19H,2-4,6,8-9H2,1H3,(H2,15,16,17)/t10-,14+/m1/s1
• InChIKey: XKFDDXBJOABGCB-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-aminopyrimidin-2-yl)-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(4-aminopyrimidin-2-yl)-4-cyclobutyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(4-amino-2-pyrimidinyl)-4-cyclobutyl-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28547654
• LogD (pH = 7.4): 1.361391
• Log P: 1.5483947
• 摩尔折射率: 76.6841 cm^3
• 极化性: 28.397398 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.39
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2