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

• ChemBase编号: 380076
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(nn(cc1)CC)C(=O)N[C@@H]1C[C@@H](Nc2nc(c3ccncc3)ccn2)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C20H23N7O/c1-2-27-12-8-18(26-27)19(28)23-15-3-4-16(13-15)24-20-22-11-7-17(25-20)14-5-9-21-10-6-14/h5-12,15-16H,2-4,13H2,1H3,(H,23,28)(H,22,24,25)/t15-,16-/m0/s1
• InChIKey: NNJZJSWVMOPVEY-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224524
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.626051
• LogD (pH = 7.4): 1.6482601
• Log P: 1.6485498
• 摩尔折射率: 118.5603 cm^3
• 极化性: 41.056114 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.43
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6