3-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 371409
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)c1cc(CC)nc(n1)C
• InChI: InChI=1S/C22H37N5O/c1-4-19-15-21(25-17(3)24-19)27-13-10-18(11-14-27)8-9-22(28)23-16-20-7-6-12-26(20)5-2/h15,18,20H,4-14,16H2,1-3H3,(H,23,28)
• InChIKey: BRBLKRXYAWSYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.657423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3591559
• LogD (pH = 7.4): 1.5713062
• Log P: 3.1330583
• 摩尔折射率: 115.563 cm^3
• 极化性: 43.944195 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.87
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8