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

• ChemBase编号: 623643
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(nc(cc(n1)C)NCCN1C(=O)NCC1)N1CCCC1
• Canonical SMILES: Cc1cc(NCCN2CCNC2=O)nc(n1)N1CCCC1
• InChI: InChI=1S/C14H22N6O/c1-11-10-12(15-4-8-20-9-5-16-14(20)21)18-13(17-11)19-6-2-3-7-19/h10H,2-9H2,1H3,(H,16,21)(H,15,17,18)
• InChIKey: ITISLBAHKSPHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one
• 别名: 1-(2-{[6-methyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]amino}ethyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.369464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3655953
• LogD (pH = 7.4): -0.09921475
• Log P: 0.40511307
• 摩尔折射率: 83.6314 cm^3
• 极化性: 30.074118 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.88
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5