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

• ChemBase编号: 559735
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(nc(c2cnccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)CNC(=O)N)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1)CNC(=O)N
• InChI: InChI=1S/C17H21N7O2/c18-16(26)21-10-15(25)22-12-3-4-13(8-12)23-17-20-7-5-14(24-17)11-2-1-6-19-9-11/h1-2,5-7,9,12-13H,3-4,8,10H2,(H,22,25)(H3,18,21,26)(H,20,23,24)/t12-,13-/m0/s1
• InChIKey: HZCWVMHMXDDQRI-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-((1S*,3S*)-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.330411
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.8414381
• LogD (pH = 7.4): -0.81531435
• Log P: -0.81497175
• 摩尔折射率: 96.09 cm^3
• 极化性: 37.303524 Å^3
• 极化表面积: 134.92 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: 4
• Log P: -1.2
• LOG S: -2.08
• 极化表面积: 134.92 Å^2
• 可自由旋转的化学键: 6