4-[(4-methylpyrimidin-2-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase编号: 473091
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C1(=O)N(CC(C1)Nc1nc(ccn1)C)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)Nc1nccc(n1)C
• InChI: InChI=1S/C18H22N4O/c1-14-9-10-19-18(20-14)21-16-12-17(23)22(13-16)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,16H,5,8,11-13H2,1H3,(H,19,20,21)
• InChIKey: HDWPRVNCUYKGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylpyrimidin-2-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(4-methylpyrimidin-2-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
• 别名: 4-[(4-methylpyrimidin-2-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.489004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.009102
• LogD (pH = 7.4): 2.0336971
• Log P: 2.0340204
• 摩尔折射率: 91.523 cm^3
• 极化性: 34.405567 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6