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

• ChemBase编号: 792792
• 分子式: C21H24N6OS
• 平均质量: 408.51986
• 单一同位素质量: 408.17323042
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccs1)C
• InChI: InChI=1S/C21H24N6OS/c1-25(2)15-8-10-26(13-15)20(28)16-12-23-27(19(16)14-5-6-14)21-22-9-7-17(24-21)18-4-3-11-29-18/h3-4,7,9,11-12,14-15H,5-6,8,10,13H2,1-2H3
• InChIKey: QHFHZIMGNATGMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{5-cyclopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-({5-cyclopropyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.58347577
• LogD (pH = 7.4): 1.0868602
• Log P: 2.5127332
• 摩尔折射率: 114.4847 cm^3
• 极化性: 43.9761 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.95
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4