N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 849351
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)c1cnc(nc1)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C21H33N5O2/c1-3-25-10-4-5-19(25)15-24-20(27)7-6-17-8-11-26(12-9-17)21(28)18-13-22-16(2)23-14-18/h13-14,17,19H,3-12,15H2,1-2H3,(H,24,27)
• InChIKey: IKSLREUBWATQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2-methylpyrimidin-5-yl)carbonyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.563058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4622118
• LogD (pH = 7.4): -0.7513085
• Log P: 0.7034276
• 摩尔折射率: 110.4743 cm^3
• 极化性: 42.05138 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.8
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7