N-[(3S)-1-benzylpyrrolidin-3-yl]-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 784482
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(C(=O)N[C@@H]2CN(Cc3ccccc3)CC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-17-24-14-21(22(25-17)19-10-6-3-7-11-19)23(28)26-20-12-13-27(16-20)15-18-8-4-2-5-9-18/h2-11,14,20H,12-13,15-16H2,1H3,(H,26,28)/t20-/m0/s1
• InChIKey: XONUJJXGXPIUOB-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpyrrolidin-3-yl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpyrrolidin-3-yl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-2-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1110115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7258838
• LogD (pH = 7.4): 2.511622
• Log P: 3.2989984
• 摩尔折射率: 111.2843 cm^3
• 极化性: 43.735016 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.79
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5