3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

• ChemBase编号: 737936
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N(CC1CN(c2ccccc2)CC1)C)C)O
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C21H28N4O2/c1-15-19(16(2)23-21(27)22-15)9-10-20(26)24(3)13-17-11-12-25(14-17)18-7-5-4-6-8-18/h4-8,17H,9-14H2,1-3H3,(H,22,23,27)
• InChIKey: GJTKBRBRSISSLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• 别名: 3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2344131
• LogD (pH = 7.4): 2.38366
• Log P: 2.3859382
• 摩尔折射率: 107.4242 cm^3
• 极化性: 40.466324 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.39
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6