N-(1-carbamoylcyclopentyl)-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 653079
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C13H19N5O2/c1-2-15-12-16-7-9(8-17-12)10(19)18-13(11(14)20)5-3-4-6-13/h7-8H,2-6H2,1H3,(H2,14,20)(H,18,19)(H,15,16,17)
• InChIKey: KFTTWXSDWRMLJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.842163
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.11377511
• LogD (pH = 7.4): -0.11368761
• Log P: -0.11368637
• 摩尔折射率: 75.9456 cm^3
• 极化性: 27.791672 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: -0.95
• LOG S: -1.72
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 5