N-[(1-benzylpyrrolidin-3-yl)methyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 680705
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCC1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C21H26N6/c1-16-19(15-26(2)25-16)20-8-10-22-21(24-20)23-12-18-9-11-27(14-18)13-17-6-4-3-5-7-17/h3-8,10,15,18H,9,11-14H2,1-2H3,(H,22,23,24)
• InChIKey: FYDASQGATVNYFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpyrrolidin-3-yl)methyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1-benzylpyrrolidin-3-yl)methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(1-benzylpyrrolidin-3-yl)methyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.528902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60516816
• LogD (pH = 7.4): 0.9851955
• Log P: 2.6024735
• 摩尔折射率: 121.3031 cm^3
• 极化性: 42.43711 Å^3
• 极化表面积: 58.87 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: 2.79
• LOG S: -3.22
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6