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

• ChemBase编号: 520341
• 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(N(CC2CN(c3ccccc3)CC2)C)ncc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C20H24N6/c1-24(13-16-9-11-26(14-16)18-6-4-3-5-7-18)20-21-10-8-19(23-20)17-12-22-25(2)15-17/h3-8,10,12,15-16H,9,11,13-14H2,1-2H3
• InChIKey: QEELIAGVIADETQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1197762
• LogD (pH = 7.4): 3.2707171
• Log P: 3.2730162
• 摩尔折射率: 116.8323 cm^3
• 极化性: 40.279766 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 3.24
• LOG S: -4.51
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5