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

• ChemBase编号: 776698
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CCC1)Cc1c(CNc2cc(N3CCOCC3)ncn2)cccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C20H25N5O2/c26-20-6-3-7-25(20)14-17-5-2-1-4-16(17)13-21-18-12-19(23-15-22-18)24-8-10-27-11-9-24/h1-2,4-5,12,15H,3,6-11,13-14H2,(H,21,22,23)
• InChIKey: JNCZTODTLBCRMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.99257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34630254
• LogD (pH = 7.4): 1.582923
• Log P: 1.7207392
• 摩尔折射率: 107.368 cm^3
• 极化性: 39.263622 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.04
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6