[(3S,5R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 552515
• 分子式: C19H35N5O2
• 平均质量: 365.5135
• 单一同位素质量: 365.27907539
• SMILES: n1c(N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)c(c(nc1N(C)C)C)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)c1nc(nc(c1C)C)N(C)C)C
• InChI: InChI=1S/C19H35N5O2/c1-14-15(2)20-19(22(3)4)21-18(14)24-11-16(9-17(12-24)13-25)10-23(5)7-8-26-6/h16-17,25H,7-13H2,1-6H3/t16-,17+/m1/s1
• InChIKey: LXMSITBGHCOMDK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430139
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.347781
• LogD (pH = 7.4): -0.5949896
• Log P: 1.6356974
• 摩尔折射率: 108.987 cm^3
• 极化性: 40.39552 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.49
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8