2-{[6-(propan-2-yl)pyrimidin-4-yl]amino}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 652276
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: N1(C(=O)CNc2cc(ncn2)C(C)C)CCCC1
• Canonical SMILES: CC(c1ncnc(c1)NCC(=O)N1CCCC1)C
• InChI: InChI=1S/C13H20N4O/c1-10(2)11-7-12(16-9-15-11)14-8-13(18)17-5-3-4-6-17/h7,9-10H,3-6,8H2,1-2H3,(H,14,15,16)
• InChIKey: HPIDBUYQPTWPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(propan-2-yl)pyrimidin-4-yl]amino}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(6-isopropylpyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)ethanone
• 别名: 6-isopropyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.990247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6322341
• LogD (pH = 7.4): 1.0082333
• Log P: 1.0160537
• 摩尔折射率: 72.2637 cm^3
• 极化性: 26.656868 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.32
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4