3-[1-(2-amino-5-ethylpyrimidin-4-yl)piperidin-4-yl]-N-cyclopropylpropanamide

• ChemBase编号: 398316
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1c(N2CCC(CC2)CCC(=O)NC2CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)CCC(=O)NC1CC1)N
• InChI: InChI=1S/C17H27N5O/c1-2-13-11-19-17(18)21-16(13)22-9-7-12(8-10-22)3-6-15(23)20-14-4-5-14/h11-12,14H,2-10H2,1H3,(H,20,23)(H2,18,19,21)
• InChIKey: PXESJZWJLQBYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-amino-5-ethylpyrimidin-4-yl)piperidin-4-yl]-N-cyclopropylpropanamide
• IUPAC传统名: 3-[1-(2-amino-5-ethylpyrimidin-4-yl)piperidin-4-yl]-N-cyclopropylpropanamide
• 别名: 3-[1-(2-amino-5-ethylpyrimidin-4-yl)piperidin-4-yl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.25836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9276407
• LogD (pH = 7.4): 1.9947133
• Log P: 2.1486657
• 摩尔折射率: 93.2411 cm^3
• 极化性: 34.43501 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 1.39
• LOG S: -3.76
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6