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

• ChemBase编号: 690751
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: C(=O)(c1c(nccc1)O)N[C@@H]1C[C@@H](Nc2nc(c3ncccc3)ccn2)CC1
• Canonical SMILES: O=C(c1cccnc1O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C20H20N6O2/c27-18-15(4-3-10-22-18)19(28)24-13-6-7-14(12-13)25-20-23-11-8-17(26-20)16-5-1-2-9-21-16/h1-5,8-11,13-14H,6-7,12H2,(H,22,27)(H,24,28)(H,23,25,26)/t13-,14-/m0/s1
• InChIKey: VBMDUXMQNUYRLT-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.033326
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.584816
• LogD (pH = 7.4): 2.586078
• Log P: 2.5871015
• 摩尔折射率: 105.0458 cm^3
• 极化性: 40.35686 Å^3
• 极化表面积: 112.92 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: 6
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.64
• 极化表面积: 112.92 Å^2
• 可自由旋转的化学键: 5