1-[2-(dimethylamino)ethyl]-5-(2-{[1-(pyrimidin-2-yl)piperidin-4-yl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 580018
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: N1(C(=O)CCC1CCNC1CCN(c2ncccn2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC2CCN(CC2)c2ncccn2)CCC1=O)C
• InChI: InChI=1S/C19H32N6O/c1-23(2)14-15-25-17(4-5-18(25)26)6-11-20-16-7-12-24(13-8-16)19-21-9-3-10-22-19/h3,9-10,16-17,20H,4-8,11-15H2,1-2H3
• InChIKey: HBJNJSUAOFVEGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-(2-{[1-(pyrimidin-2-yl)piperidin-4-yl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-(2-{[1-(pyrimidin-2-yl)piperidin-4-yl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-5-{2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.9959974
• LogD (pH = 7.4): -3.7586324
• Log P: 0.09123668
• 摩尔折射率: 104.9936 cm^3
• 极化性: 40.106693 Å^3
• 极化表面积: 64.6 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: 0.7
• LOG S: -2.43
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 8