N-[2-(1-hydroxycyclopentyl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 517487
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(C(=O)NCCC2(O)CCCC2)c(ncnc1)C
• Canonical SMILES: O=C(c1cncnc1C)NCCC1(O)CCCC1
• InChI: InChI=1S/C13H19N3O2/c1-10-11(8-14-9-16-10)12(17)15-7-6-13(18)4-2-3-5-13/h8-9,18H,2-7H2,1H3,(H,15,17)
• InChIKey: GCWWRIQJEJNYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-hydroxycyclopentyl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1-hydroxycyclopentyl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[2-(1-hydroxycyclopentyl)ethyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.233539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.096272625
• LogD (pH = 7.4): -0.096250564
• Log P: -0.09624971
• 摩尔折射率: 68.7494 cm^3
• 极化性: 25.947325 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.47
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4