[(3S,5R)-1-(2-aminopyrimidin-4-yl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 657534
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: n1c(N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)ccnc1N
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)c1ccnc(n1)N)C
• InChI: InChI=1S/C15H27N5O2/c1-19(5-6-22-2)8-12-7-13(11-21)10-20(9-12)14-3-4-17-15(16)18-14/h3-4,12-13,21H,5-11H2,1-2H3,(H2,16,17,18)/t12-,13+/m1/s1
• InChIKey: MPQPYDZZISPPSY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2-aminopyrimidin-4-yl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2-aminopyrimidin-4-yl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-(2-amino-4-pyrimidinyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.413195
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.58744
• LogD (pH = 7.4): -2.0918398
• Log P: 0.053935945
• 摩尔折射率: 89.6261 cm^3
• 极化性: 33.196342 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.34
• LOG S: 0.51
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7