N-(1-carbamoylcyclopentyl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 479323
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NC1(CCCC1)C(=O)N)C
• InChI: InChI=1S/C14H21N5O2/c1-9(2)18-13-16-7-10(8-17-13)11(20)19-14(12(15)21)5-3-4-6-14/h7-9H,3-6H2,1-2H3,(H2,15,21)(H,19,20)(H,16,17,18)
• InChIKey: ABTIFXLJOYYNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-2-(isopropylamino)pyrimidine-5-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-2-(isopropylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.812793
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.30280614
• LogD (pH = 7.4): 0.30288747
• Log P: 0.30288866
• 摩尔折射率: 80.3644 cm^3
• 极化性: 29.621767 Å^3
• 极化表面积: 110.0 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: 4
• 质子供体: 3
• Log P: -0.6
• LOG S: -2.12
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 5