3-(2-oxoimidazolidin-1-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}benzamide

• ChemBase编号: 436796
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2cc(N3CCCC3)ncn2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCNC1=O)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H24N6O2/c27-19(15-4-3-5-17(12-15)26-11-8-22-20(26)28)21-7-6-16-13-18(24-14-23-16)25-9-1-2-10-25/h3-5,12-14H,1-2,6-11H2,(H,21,27)(H,22,28)
• InChIKey: BKFUTORMGULZFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxoimidazolidin-1-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}benzamide
• IUPAC传统名: 3-(2-oxoimidazolidin-1-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}benzamide
• 别名: 3-(2-oxo-1-imidazolidinyl)-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.592548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0307461
• LogD (pH = 7.4): 1.0948077
• Log P: 1.0956905
• 摩尔折射率: 107.3536 cm^3
• 极化性: 39.572704 Å^3
• 极化表面积: 90.46 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: 2
• Log P: -0.3
• LOG S: -3.03
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6