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

• ChemBase编号: 475189
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(nc(c2cnccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C21H22N6O/c1-14-4-2-6-19(24-14)20(28)25-16-7-8-17(12-16)26-21-23-11-9-18(27-21)15-5-3-10-22-13-15/h2-6,9-11,13,16-17H,7-8,12H2,1H3,(H,25,28)(H,23,26,27)/t16-,17-/m0/s1
• InChIKey: GADJJTSTGYMWEN-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]pyridine-2-carboxamide
• 别名: 6-methyl-N-((1S*,3S*)-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.612023
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7510165
• LogD (pH = 7.4): 1.7772357
• Log P: 1.7775795
• 摩尔折射率: 107.3429 cm^3
• 极化性: 41.511875 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: 1.39
• LOG S: -3.12
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 5