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

• ChemBase编号: 473656
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(cn(nc1)C)c1nc(N2CC(CC2)N(CC)CC)ncc1
• Canonical SMILES: CCN(C1CCN(C1)c1nccc(n1)c1cnn(c1)C)CC
• InChI: InChI=1S/C16H24N6/c1-4-21(5-2)14-7-9-22(12-14)16-17-8-6-15(19-16)13-10-18-20(3)11-13/h6,8,10-11,14H,4-5,7,9,12H2,1-3H3
• InChIKey: CCQUOBGEXPNQHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4075068
• LogD (pH = 7.4): -0.1227577
• Log P: 1.9779633
• 摩尔折射率: 100.8474 cm^3
• 极化性: 34.744072 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.26
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5