3-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 371049
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: n1c(N2CCN(CC3(C(=O)N(CCC3)CCOC)O)CC2)cc(nc1N)C
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H30N6O3/c1-14-12-15(21-17(19)20-14)23-8-6-22(7-9-23)13-18(26)4-3-5-24(16(18)25)10-11-27-2/h12,26H,3-11,13H2,1-2H3,(H2,19,20,21)
• InChIKey: NGVXSPFUTADRLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442061
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.363968
• LogD (pH = 7.4): -1.5239415
• Log P: -0.34438634
• 摩尔折射率: 105.0394 cm^3
• 极化性: 39.16187 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.21
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 6