1-{[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]amino}cyclopentane-1-carboxamide

• ChemBase编号: 418613
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: n1c(nc(cc1NC1(C(=O)N)CCCC1)OC(C)C)N
• Canonical SMILES: CC(Oc1cc(nc(n1)N)NC1(CCCC1)C(=O)N)C
• InChI: InChI=1S/C13H21N5O2/c1-8(2)20-10-7-9(16-12(15)17-10)18-13(11(14)19)5-3-4-6-13/h7-8H,3-6H2,1-2H3,(H2,14,19)(H3,15,16,17,18)
• InChIKey: IIEWWWNSUNSLIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]amino}cyclopentane-1-carboxamide
• IUPAC传统名: 1-[(2-amino-6-isopropoxypyrimidin-4-yl)amino]cyclopentane-1-carboxamide
• 别名: 1-[(2-amino-6-isopropoxypyrimidin-4-yl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.501534
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.14861195
• LogD (pH = 7.4): 1.3228519
• Log P: 1.4308901
• 摩尔折射率: 78.1799 cm^3
• 极化性: 28.593264 Å^3
• 极化表面积: 116.15 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: 2.28
• LOG S: -3.19
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 5