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

• ChemBase编号: 772840
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c1(C(=O)N[C@@H]2C[C@@H](Nc3nc(c4ccncc4)ccn3)CC2)nsnc1
• Canonical SMILES: O=C(c1nsnc1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C17H17N7OS/c25-16(15-10-20-26-24-15)21-12-1-2-13(9-12)22-17-19-8-5-14(23-17)11-3-6-18-7-4-11/h3-8,10,12-13H,1-2,9H2,(H,21,25)(H,19,22,23)/t12-,13-/m0/s1
• InChIKey: NXENDPHSTYKYPP-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.675547
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2238356
• LogD (pH = 7.4): 1.2460234
• Log P: 1.2463334
• 摩尔折射率: 99.6845 cm^3
• 极化性: 37.6168 Å^3
• 极化表面积: 105.58 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: 2
• Log P: 1.7
• LOG S: -3.33
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 5