1-{5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 360718
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(o1)C)CC
• InChI: InChI=1S/C24H30N6O2/c1-4-28(5-2)18-11-13-29(15-18)23(31)19-14-26-30(22(19)17-7-8-17)24-25-12-10-20(27-24)21-9-6-16(3)32-21/h6,9-10,12,14,17-18H,4-5,7-8,11,13,15H2,1-3H3
• InChIKey: CWSXRKORCXLCDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-{5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• 别名: 1-({5-cyclopropyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.63565195
• LogD (pH = 7.4): 0.75362194
• Log P: 2.709009
• 摩尔折射率: 124.6326 cm^3
• 极化性: 47.632713 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.34
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4