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

• ChemBase编号: 360649
• 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(c4cnccc4)ccn3)CC2)n(cnc1)C
• Canonical SMILES: O=C(c1cncn1C)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H21N7O/c1-26-12-21-11-17(26)18(27)23-14-4-5-15(9-14)24-19-22-8-6-16(25-19)13-3-2-7-20-10-13/h2-3,6-8,10-12,14-15H,4-5,9H2,1H3,(H,23,27)(H,22,24,25)/t14-,15-/m0/s1
• InChIKey: FXDNKQDACLAEQQ-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.441611
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36262214
• LogD (pH = 7.4): 0.5010683
• Log P: 0.5032386
• 摩尔折射率: 103.0093 cm^3
• 极化性: 39.220257 Å^3
• 极化表面积: 97.62 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: 0.52
• LOG S: -2.29
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5