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

• ChemBase编号: 852808
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(C(=O)N[C@@H]2C[C@@H](Nc3nc(c4ccncc4)ccn3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C19H21N7O/c1-12-17(23-11-22-12)18(27)24-14-2-3-15(10-14)25-19-21-9-6-16(26-19)13-4-7-20-8-5-13/h4-9,11,14-15H,2-3,10H2,1H3,(H,22,23)(H,24,27)(H,21,25,26)/t14-,15-/m0/s1
• InChIKey: PFPYBCOOTNXPIL-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.959792
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.2530006
• LogD (pH = 7.4): 0.40846762
• Log P: 0.41093272
• 摩尔折射率: 102.7041 cm^3
• 极化性: 39.223186 Å^3
• 极化表面积: 108.48 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: 3
• Log P: 0.94
• LOG S: -2.65
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 5