2-amino-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 765708
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nc(C(=O)NCC2(CO)CCCC2)cc(n1)C(C)C)N
• Canonical SMILES: OCC1(CCCC1)CNC(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C15H24N4O2/c1-10(2)11-7-12(19-14(16)18-11)13(21)17-8-15(9-20)5-3-4-6-15/h7,10,20H,3-6,8-9H2,1-2H3,(H,17,21)(H2,16,18,19)
• InChIKey: HAVXXTRZOSKFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-6-isopropylpyrimidine-4-carboxamide
• 别名: 2-amino-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-6-isopropylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.081508
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5010867
• LogD (pH = 7.4): 1.5015923
• Log P: 1.5015988
• 摩尔折射率: 82.0815 cm^3
• 极化性: 30.772543 Å^3
• 极化表面积: 101.13 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: 1.75
• LOG S: -2.83
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 5