3-propyl-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 679415
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@@H]1C[C@@H](Nc2nc(c3ccncc3)ccn2)CC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C21H25N7O/c1-2-3-17-13-19(28-27-17)20(29)24-15-4-5-16(12-15)25-21-23-11-8-18(26-21)14-6-9-22-10-7-14/h6-11,13,15-16H,2-5,12H2,1H3,(H,24,29)(H,27,28)(H,23,25,26)/t15-,16-/m0/s1
• InChIKey: FTXIKYJHERIFOY-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-propyl-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]-2H-pyrazole-3-carboxamide
• 别名: 3-propyl-N-((1S*,3S*)-3-{[4-(4-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.79465
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9560461
• LogD (pH = 7.4): 1.9766959
• Log P: 1.9786912
• 摩尔折射率: 112.6646 cm^3
• 极化性: 42.895203 Å^3
• 极化表面积: 108.48 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: 5
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.92
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 7