4-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 592422
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)CC(C1)CNc1nc(cc(n1)C)C1CCC1)C(C)C
• Canonical SMILES: Cc1nc(NCC2CN(C(=O)C2)C(C)C)nc(c1)C1CCC1
• InChI: InChI=1S/C17H26N4O/c1-11(2)21-10-13(8-16(21)22)9-18-17-19-12(3)7-15(20-17)14-5-4-6-14/h7,11,13-14H,4-6,8-10H2,1-3H3,(H,18,19,20)
• InChIKey: PIOSZXWFVDOFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 4-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}-1-isopropylpyrrolidin-2-one
• 别名: 4-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}-1-isopropylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.95761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5057522
• LogD (pH = 7.4): 1.5930449
• Log P: 1.5942826
• 摩尔折射率: 88.4075 cm^3
• 极化性: 33.214706 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.35
• LOG S: -3.41
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5