2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 531118
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(CC(=O)N(CC2CN(c3ccccc3)CC2)C)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H27N5O/c1-14-18(15(2)23-20(21)22-14)11-19(26)24(3)12-16-9-10-25(13-16)17-7-5-4-6-8-17/h4-8,16H,9-13H2,1-3H3,(H2,21,22,23)
• InChIKey: OTOKCESIEOFZRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-(2-amino-4,6-dimethyl-5-pyrimidinyl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0933332
• LogD (pH = 7.4): 1.4110837
• Log P: 1.4160088
• 摩尔折射率: 105.5427 cm^3
• 极化性: 39.14981 Å^3
• 极化表面积: 75.35 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: 1.26
• LOG S: -2.85
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5