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

• ChemBase编号: 748543
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCC1CN(c2ccccc2)CC1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H22N6/c1-24-14-16(12-22-24)18-7-9-20-19(23-18)21-11-15-8-10-25(13-15)17-5-3-2-4-6-17/h2-7,9,12,14-15H,8,10-11,13H2,1H3,(H,20,21,23)
• InChIKey: MITIRMGBSDYUGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.534634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4835618
• LogD (pH = 7.4): 2.6354382
• Log P: 2.6377504
• 摩尔折射率: 112.5975 cm^3
• 极化性: 38.434963 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.33
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5