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

• ChemBase编号: 626578
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(nc(c2ncccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)c2cc(ncc2)NC)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C21H23N7O/c1-22-19-12-14(7-10-24-19)20(29)26-15-5-6-16(13-15)27-21-25-11-8-18(28-21)17-4-2-3-9-23-17/h2-4,7-12,15-16H,5-6,13H2,1H3,(H,22,24)(H,26,29)(H,25,27,28)/t15-,16-/m0/s1
• InChIKey: FZJGCAYWBBSEDM-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.323276
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.6150626
• LogD (pH = 7.4): 1.712053
• Log P: 1.713445
• 摩尔折射率: 113.2587 cm^3
• 极化性: 42.726006 Å^3
• 极化表面积: 104.72 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: 3
• Log P: 1.39
• LOG S: -3.23
• 极化表面积: 104.72 Å^2
• 可自由旋转的化学键: 6