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

• ChemBase编号: 620392
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-25-15-18(12-23-25)19-7-9-21-20(24-19)22-11-17-8-10-26(14-17)13-16-5-3-2-4-6-16/h2-7,9,12,15,17H,8,10-11,13-14H2,1H3,(H,21,22,24)
• InChIKey: VBKIEDIWFGJWGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.535286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7364987
• LogD (pH = 7.4): 0.85365623
• Log P: 2.4711034
• 摩尔折射率: 116.7116 cm^3
• 极化性: 40.67355 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: 2.82
• LOG S: -3.14
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6