N-(1-carbamoylcyclopentyl)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 451914
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: C(=O)(c1c(ncnc1)C)NC1(C(=O)N)CCCC1
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1cncnc1C
• InChI: InChI=1S/C12H16N4O2/c1-8-9(6-14-7-15-8)10(17)16-12(11(13)18)4-2-3-5-12/h6-7H,2-5H2,1H3,(H2,13,18)(H,16,17)
• InChIKey: FWRSTLRYYMRQJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-4-methylpyrimidine-5-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.400948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4907109
• LogD (pH = 7.4): -0.49068895
• Log P: -0.4906883
• 摩尔折射率: 65.6487 cm^3
• 极化性: 24.729036 Å^3
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.03
• LOG S: -1.44
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 3