N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 656715
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(nc(cc1N)O)CCNC(=O)C1CN(C(C)C)CCC1
• Canonical SMILES: Nc1nc(CCNC(=O)C2CCCN(C2)C(C)C)nc(c1)O
• InChI: InChI=1S/C15H25N5O2/c1-10(2)20-7-3-4-11(9-20)15(22)17-6-5-13-18-12(16)8-14(21)19-13/h8,10-11H,3-7,9H2,1-2H3,(H,17,22)(H3,16,18,19,21)
• InChIKey: ULXBMDWUTPRFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-isopropylpiperidine-3-carboxamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-1-isopropyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.119365
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3057442
• LogD (pH = 7.4): -1.0748161
• Log P: 1.236347
• 摩尔折射率: 86.8976 cm^3
• 极化性: 32.564945 Å^3
• 极化表面积: 104.37 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: 5
• 质子供体: 3
• Log P: -0.16
• LOG S: -2.62
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5