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

• ChemBase编号: 526124
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(CC2CN(c3ccccc3)CC2)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C22H28N6/c1-16-21(17(2)27(4)25-16)20-10-12-23-22(24-20)26(3)14-18-11-13-28(15-18)19-8-6-5-7-9-19/h5-10,12,18H,11,13-15H2,1-4H3
• InChIKey: UJCUGIKKNLIKLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4496398
• LogD (pH = 7.4): 3.6016352
• Log P: 3.6039476
• 摩尔折射率: 126.5735 cm^3
• 极化性: 43.806793 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: 3.18
• LOG S: -4.66
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5