(3R,4R)-1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase编号: 714521
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1c(N2C[C@H]([C@@](CC2)(C2CCC2)O)C)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C16H27N5O2/c1-11-10-21(7-5-16(11,23)12-3-2-4-12)14-9-13(18-6-8-22)19-15(17)20-14/h9,11-12,22-23H,2-8,10H2,1H3,(H3,17,18,19,20)/t11-,16+/m1/s1
• InChIKey: YFSNYYHGBSQRQJ-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.257962
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.4634338
• LogD (pH = 7.4): 0.7816966
• Log P: 0.92552835
• 摩尔折射率: 93.4837 cm^3
• 极化性: 33.859394 Å^3
• 极化表面积: 107.53 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: 4
• 质子供体: 4
• Log P: 2.49
• LOG S: -3.67
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 5