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

• ChemBase编号: 509464
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1c(c(cnc1N)C)NCCC1N(C(=O)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNc2nc(N)ncc2C)CCC1=O)C
• InChI: InChI=1S/C15H26N6O/c1-11-10-18-15(16)19-14(11)17-7-6-12-4-5-13(22)21(12)9-8-20(2)3/h10,12H,4-9H2,1-3H3,(H3,16,17,18,19)
• InChIKey: IXTIZPTUZUUAEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.648287
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.046808
• LogD (pH = 7.4): -1.2153616
• Log P: 0.09116573
• 摩尔折射率: 90.6575 cm^3
• 极化性: 33.01217 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.51
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7