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

• ChemBase编号: 565985
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(CC(=O)N[C@@H]2C[C@@H](Nc3nc(c4cnccc4)ccn3)CC2)nccc1C
• Canonical SMILES: O=C(Cn1nccc1C)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C20H23N7O/c1-14-6-10-23-27(14)13-19(28)24-16-4-5-17(11-16)25-20-22-9-7-18(26-20)15-3-2-8-21-12-15/h2-3,6-10,12,16-17H,4-5,11,13H2,1H3,(H,24,28)(H,22,25,26)/t16-,17-/m0/s1
• InChIKey: NWKPISZIBUOBJJ-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.613853
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.89906406
• LogD (pH = 7.4): 0.9255066
• Log P: 0.92585325
• 摩尔折射率: 118.1618 cm^3
• 极化性: 41.266422 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.51
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6