2-(methylsulfanyl)-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]acetamide

• ChemBase编号: 514500
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(nc(c2ccncc2)ccn1)N[C@@H]1C[C@@H](NC(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C17H21N5OS/c1-24-11-16(23)20-13-2-3-14(10-13)21-17-19-9-6-15(22-17)12-4-7-18-8-5-12/h4-9,13-14H,2-3,10-11H2,1H3,(H,20,23)(H,19,21,22)/t13-,14-/m0/s1
• InChIKey: PKDIVZZFDMZEAB-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.792931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2149341
• LogD (pH = 7.4): 1.237142
• Log P: 1.2374316
• 摩尔折射率: 97.09 cm^3
• 极化性: 38.004974 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.26
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6