N-[(1-benzylpyrrolidin-3-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 642061
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c2nc(ncc2C)NCC2CN(Cc3ccccc3)CC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCC2CCN(C2)Cc2ccccc2)ncc1C
• InChI: InChI=1S/C21H26N6/c1-16-10-22-21(25-20(16)19-12-24-26(2)15-19)23-11-18-8-9-27(14-18)13-17-6-4-3-5-7-17/h3-7,10,12,15,18H,8-9,11,13-14H2,1-2H3,(H,22,23,25)
• InChIKey: RXPCTMMJLHGDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpyrrolidin-3-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1-benzylpyrrolidin-3-yl)methyl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(1-benzylpyrrolidin-3-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.258598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23096895
• LogD (pH = 7.4): 1.3504428
• Log P: 2.9845247
• 摩尔折射率: 121.7528 cm^3
• 极化性: 42.43935 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: 3.02
• LOG S: -3.42
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6