N-(1-carbamoylcyclopentyl)-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 669670
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C(=O)NC2(C(=O)N)CCCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C18H20N4O2/c1-12-20-11-14(15(21-12)13-7-3-2-4-8-13)16(23)22-18(17(19)24)9-5-6-10-18/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,19,24)(H,22,23)
• InChIKey: LXMHXIPJHDVQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-2-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.15796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6535757
• LogD (pH = 7.4): 1.6537358
• Log P: 1.6537378
• 摩尔折射率: 90.4458 cm^3
• 极化性: 35.61919 Å^3
• 极化表面积: 97.97 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: 0.4
• LOG S: -1.91
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 4