[(3S,5R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 748542
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: N1(C(=O)c2nc(nc3c2CCCC3)N)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1nc(N)nc2c1CCCC2)C
• InChI: InChI=1S/C20H33N5O3/c1-24(7-8-28-2)10-14-9-15(13-26)12-25(11-14)19(27)18-16-5-3-4-6-17(16)22-20(21)23-18/h14-15,26H,3-13H2,1-2H3,(H2,21,22,23)/t14-,15+/m1/s1
• InChIKey: MAJGAVNNYMSOBT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.416071
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9292486
• LogD (pH = 7.4): -1.4414637
• Log P: 0.36144748
• 摩尔折射率: 110.4422 cm^3
• 极化性: 41.401295 Å^3
• 极化表面积: 104.81 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: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.81
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7