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

• ChemBase编号: 583844
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)nc(cc(n1)C)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C21H35N5O/c1-4-25-11-5-6-19(25)15-22-20(27)8-7-18-9-12-26(13-10-18)21-23-16(2)14-17(3)24-21/h14,18-19H,4-13,15H2,1-3H3,(H,22,27)
• InChIKey: RZEQFHYRNIWLTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.586113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.167925
• LogD (pH = 7.4): 0.60793406
• Log P: 2.0633368
• 摩尔折射率: 110.5357 cm^3
• 极化性: 42.105885 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.19
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7