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

• ChemBase编号: 649543
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)CC
• InChI: InChI=1S/C23H28N6O2/c1-3-27(4-2)17-10-12-28(15-17)22(30)18-14-25-29(21(18)16-7-8-16)23-24-11-9-19(26-23)20-6-5-13-31-20/h5-6,9,11,13-14,16-17H,3-4,7-8,10,12,15H2,1-2H3
• InChIKey: GORYQZVAPVECNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-{5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• 别名: 1-({5-cyclopropyl-1-[4-(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): -0.83521324
• LogD (pH = 7.4): 0.5540606
• Log P: 2.5094476
• 摩尔折射率: 119.4829 cm^3
• 极化性: 45.869835 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: 2.9
• LOG S: -3.64
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4