1-(2-{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 711630
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1c(cc(nc1N)N1CCC(CCN2C(=O)CCC2)CC1)N1CCOCC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C19H30N6O2/c20-19-21-16(14-17(22-19)24-10-12-27-13-11-24)23-7-3-15(4-8-23)5-9-25-6-1-2-18(25)26/h14-15H,1-13H2,(H2,20,21,22)
• InChIKey: MCPZCKDEYSKEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-{2-[1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 极化性: 39.32196 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.023676
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.13422027
• LogD (pH = 7.4): 1.2922373
• Log P: 1.394017
• 摩尔折射率: 108.041 cm^3

Provided by Chembridge

• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.44