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

• ChemBase编号: 651221
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1C[C@@H](Nc2nc(c3ccncc3)ccn2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C19H20N6OS/c1-12-22-17(11-27-12)18(26)23-14-2-3-15(10-14)24-19-21-9-6-16(25-19)13-4-7-20-8-5-13/h4-9,11,14-15H,2-3,10H2,1H3,(H,23,26)(H,21,24,25)/t14-,15-/m0/s1
• InChIKey: GACREMOPGYCOMR-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.605144
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6232388
• LogD (pH = 7.4): 1.6454496
• Log P: 1.6457393
• 摩尔折射率: 104.5574 cm^3
• 极化性: 40.190037 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.66
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 5